4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate

C30H40N3O4S2- — CID 58655565

IUPAC4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate
SMILESCCCC(CCC)c1ccc(N(C)Cc2ccc(-c3csc(CN(C)S(=O)(=O)CCCC(=O)[O-])n3)cc2)cc1
InChIInChI=1S/C30H41N3O4S2/c1-5-8-24(9-6-2)25-15-17-27(18-16-25)32(3)20-23-11-13-26(14-12-23)28-22-38-29(31-28)21-33(4)39(36,37)19-7-10-30(34)35/h11-18,22,24H,5-10,19-21H2,1-4H3,(H,34,35)/p-1
InChIKeyFCPIJCONXNUDGS-UHFFFAOYSA-M
MW570.80 g/mol
LogP5.42
Rot. Bonds16

About 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate

4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate (PubChem CID 58655565) has the molecular formula C30H40N3O4S2- and a molecular weight of 570.80 g/mol. Its IUPAC name is 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate.

Molecular Properties

Compound Name4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate
PubChem CID58655565
Molecular FormulaC30H40N3O4S2-
Molecular Weight570.80 g/mol
Exact Mass570.25
IUPAC Name4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate
SMILESCCCC(CCC)c1ccc(N(C)Cc2ccc(-c3csc(CN(C)S(=O)(=O)CCCC(=O)[O-])n3)cc2)cc1
InChIInChI=1S/C30H41N3O4S2/c1-5-8-24(9-6-2)25-15-17-27(18-16-25)32(3)20-23-11-13-26(14-12-23)28-22-38-29(31-28)21-33(4)39(36,37)19-7-10-30(34)35/h11-18,22,24H,5-10,19-21H2,1-4H3,(H,34,35)/p-1
InChIKeyFCPIJCONXNUDGS-UHFFFAOYSA-M
XLogP5.42
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.80
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-3-[4-[4-[(4-heptan-4-ylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 58655758
2-[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid
CID 58655567
4-[[[4-[4-[(4-heptan-4-yl-N-propan-2-ylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 23080457
2-[benzoyl-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 23080354
sodium 2-[(5-tert-butyl-1,3-thiazol-2-yl)methyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetate
CID 134817243
2-[benzyl-[[4-[4-[(4-heptan-4-ylphenyl)carbamoyl]phenyl]-1,3-thiazol-2-yl]methyl]amino]acetic acid
CID 11295879
2-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]acetic acid
CID 11203827
2-[[4-[4-[benzyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]methyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 58655824
4-[[4-[4-[(4-heptan-4-ylphenyl)methoxy]phenyl]-1,3-thiazol-2-yl]methoxy]benzoic acid
CID 58655576
6-[2-aminoethyl-[[4-[4-[(4-heptan-4-ylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]methyl]carbamoyl]pyridine-3-carboxylic acid
CID 58655815
N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-4-pentan-3-yl-N-propan-2-ylaniline
CID 69187320
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate?
The IUPAC name of 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate (CID 58655565) is 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate.
What is the SMILES notation for 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate?
The canonical SMILES for 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate is CCCC(CCC)c1ccc(N(C)Cc2ccc(-c3csc(CN(C)S(=O)(=O)CCCC(=O)[O-])n3)cc2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate?
The InChIKey is FCPIJCONXNUDGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H41N3O4S2/c1-5-8-24(9-6-2)25-15-17-27(18-16-25)32(3)20-23-11-13-26(14-12-23)28-22-38-29(31-28)21-33(4)39(36,37)19-7-10-30(34)35/h11-18,22,24H,5-10,19-21H2,1-4H3,(H,34,35)/p-1.
What are the key properties of 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate?
4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate has a molecular weight of 570.80 g/mol, XLogP of 5.42, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-heptan-4-yl-N-methylanilino)methyl]phenyl]-1,3-thiazol-2-yl]methyl-methylsulfamoyl]butanoate is sourced from PubChem (CID 58655565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).