4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile

C88H98N8O7S3 — CID 91602824

IUPAC4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(OC(C#N)c3nc4ccccc4s3)cc2)c(C(C)(C)CC)c1.CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C)c(OC(C#N)c2nc3ccccc3s2)c(C)c1.Cc1ccc(OC(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C37H45N3O3S.C35H41N3O3S.C16H12N2OS/c1-10-29(42-30-18-17-25(36(6,7)11-2)21-27(30)37(8,9)12-3)34(41)39-26-19-23(4)33(24(5)20-26)43-31(22-38)35-40-28-15-13-14-16-32(28)44-35;1-7-34(3,4)25-16-19-29(27(22-25)35(5,6)8-2)40-21-11-20-37-32(39)24-14-17-26(18-15-24)41-30(23-36)33-38-28-12-9-10-13-31(28)42-33;1-11-6-8-12(9-7-11)19-14(10-17)16-18-13-4-2-3-5-15(13)20-16/h13-21,29,31H,10-12H2,1-9H3,(H,39,41);9-10,12-19,22,30H,7-8,11,20-21H2,1-6H3,(H,37,39);2-9,14H,1H3
InChIKeySGANEHFXCXQVSD-UHFFFAOYSA-N
MW1476.00 g/mol
LogP22.49
Rot. Bonds28

About 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile

4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile (PubChem CID 91602824) has the molecular formula C88H98N8O7S3 and a molecular weight of 1476.00 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile.

Molecular Properties

Compound Name4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile
PubChem CID91602824
Molecular FormulaC88H98N8O7S3
Molecular Weight1476.00 g/mol
Exact Mass1474.67
IUPAC Name4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile
SMILESCCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(OC(C#N)c3nc4ccccc4s3)cc2)c(C(C)(C)CC)c1.CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C)c(OC(C#N)c2nc3ccccc3s2)c(C)c1.Cc1ccc(OC(C#N)c2nc3ccccc3s2)cc1
InChIInChI=1S/C37H45N3O3S.C35H41N3O3S.C16H12N2OS/c1-10-29(42-30-18-17-25(36(6,7)11-2)21-27(30)37(8,9)12-3)34(41)39-26-19-23(4)33(24(5)20-26)43-31(22-38)35-40-28-15-13-14-16-32(28)44-35;1-7-34(3,4)25-16-19-29(27(22-25)35(5,6)8-2)40-21-11-20-37-32(39)24-14-17-26(18-15-24)41-30(23-36)33-38-28-12-9-10-13-31(28)42-33;1-11-6-8-12(9-7-11)19-14(10-17)16-18-13-4-2-3-5-15(13)20-16/h13-21,29,31H,10-12H2,1-9H3,(H,39,41);9-10,12-19,22,30H,7-8,11,20-21H2,1-6H3,(H,37,39);2-9,14H,1H3
InChIKeySGANEHFXCXQVSD-UHFFFAOYSA-N
XLogP22.49
TPSA214.39 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.00
LogP ≤ 522.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile with MolForge

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Related Compounds

4-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657484
3-[5-[1,3-benzothiazol-2-yl(cyano)methyl]sulfanyltetrazol-1-yl]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657477
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
4-[2-amino-1-(1,2-benzothiazol-3-yl)-2-oxoethyl]sulfanyl-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide
CID 20657504
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
CID 54503568
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
CID 54130787
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
sodium 3,5-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]benzenesulfonate
CID 23684650
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-phenyl-1H-imidazol-5-yl)phenyl]hexanamide
CID 14670499
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[3-[3-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxypropylsulfanyl]propanedioic acid
CID 70579414

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile?
The IUPAC name of 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile (CID 91602824) is 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile.
What is the SMILES notation for 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile?
The canonical SMILES for 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile is CCC(C)(C)c1ccc(OCCCNC(=O)c2ccc(OC(C#N)c3nc4ccccc4s3)cc2)c(C(C)(C)CC)c1.CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(C)c(OC(C#N)c2nc3ccccc3s2)c(C)c1.Cc1ccc(OC(C#N)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile?
The InChIKey is SGANEHFXCXQVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3O3S.C35H41N3O3S.C16H12N2OS/c1-10-29(42-30-18-17-25(36(6,7)11-2)21-27(30)37(8,9)12-3)34(41)39-26-19-23(4)33(24(5)20-26)43-31(22-38)35-40-28-15-13-14-16-32(28)44-35;1-7-34(3,4)25-16-19-29(27(22-25)35(5,6)8-2)40-21-11-20-37-32(39)24-14-17-26(18-15-24)41-30(23-36)33-38-28-12-9-10-13-31(28)42-33;1-11-6-8-12(9-7-11)19-14(10-17)16-18-13-4-2-3-5-15(13)20-16/h13-21,29,31H,10-12H2,1-9H3,(H,39,41);9-10,12-19,22,30H,7-8,11,20-21H2,1-6H3,(H,37,39);2-9,14H,1H3.
What are the key properties of 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile?
4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile has a molecular weight of 1476.00 g/mol, XLogP of 22.49, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-2-yl(cyano)methoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]benzamide;N-[4-[1,3-benzothiazol-2-yl(cyano)methoxy]-3,5-dimethylphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide;2-(1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)acetonitrile is sourced from PubChem (CID 91602824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).