2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide

C48H56N10O6S2 — CID 91067124

IUPAC2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide
SMILESCC(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H27N5O4S.C24H29N5O2S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24;1-17(27-24-28-20-6-2-3-7-21(20)32-24)16-18-9-11-19(12-10-18)31-15-4-8-22(30)29-23-25-13-5-14-26-23/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30);2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,27,28)(H2,25,26,29,30)
InChIKeyFDVBREZPXKEZSZ-UHFFFAOYSA-N
MW933.17 g/mol
LogP6.99
Rot. Bonds19

About 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide

2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide (PubChem CID 91067124) has the molecular formula C48H56N10O6S2 and a molecular weight of 933.17 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide
PubChem CID91067124
Molecular FormulaC48H56N10O6S2
Molecular Weight933.17 g/mol
Exact Mass932.38
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide
SMILESCC(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1
InChIInChI=1S/C24H27N5O4S.C24H29N5O2S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24;1-17(27-24-28-20-6-2-3-7-21(20)32-24)16-18-9-11-19(12-10-18)31-15-4-8-22(30)29-23-25-13-5-14-26-23/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30);2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,27,28)(H2,25,26,29,30)
InChIKeyFDVBREZPXKEZSZ-UHFFFAOYSA-N
XLogP6.99
TPSA212.58 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500933.17
LogP ≤ 56.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide with MolForge

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Related Compounds

5-(4-[2-(N-Methyl-N-(2-benzothiazolyl)amino)ethoxy]benzyl)-2,4-thiazolidinedione
CID 9844638
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-(4-phenoxybutyl)-1,3-thiazole-4-carboxylic acid
CID 46836110
5-[[4-[2-[1,3-Benzothiazol-2-yl(propan-2-yl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411499
5-[[4-[2-[1,3-Benzothiazol-2-yl(ethyl)amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59411578
N-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118732878
3-(4-(2-(Benzo[d]thiazol-2-yl(benzyl)amino)ethoxy)phenyl)propanoic acid
CID 44440925
3-(4-(2-(Benzo[d]thiazol-2-yl(thiophen-2-ylmethyl)amino)ethoxy)phenyl)propanoic acid
CID 44440930
3-(4-(2-(Benzyl(6-methylbenzo[d]thiazol-2-yl)amino)ethoxy)phenyl)propanoic acid
CID 44440932
3-(4-(3-(Benzo[d]thiazol-2-yl(benzyl)amino)propoxy)phenyl)propanoic acid
CID 44440933
N-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)-6-methyl-2-thioxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118733020
2R,3S,4S)-N-(4-((N-((Benzyloxy)carbonyl)valyl)amino)-3-hydroxy-2-(4-methoxy-benzylamino)-5-phenylpentanoyl)valine 2-benzothiazolamide
CID 462227
5-(4-(2-(N-(2-Benzothiazolyl)-N-benzylamino)ethoxy)benzyl)-2,4-thiazolidinedione
CID 10206619

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide (CID 91067124) is 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide is CC(Cc1ccc(OCCCC(=O)NC2=NCCCN2)cc1)Nc1nc2ccccc2s1.O=C(CCCOc1ccc(CC(Nc2nc3ccccc3s2)C(=O)O)cc1)NC1=NCCCN1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide?
The InChIKey is FDVBREZPXKEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S.C24H29N5O2S/c30-21(29-23-25-12-4-13-26-23)7-3-14-33-17-10-8-16(9-11-17)15-19(22(31)32)28-24-27-18-5-1-2-6-20(18)34-24;1-17(27-24-28-20-6-2-3-7-21(20)32-24)16-18-9-11-19(12-10-18)31-15-4-8-22(30)29-23-25-13-5-14-26-23/h1-2,5-6,8-11,19H,3-4,7,12-15H2,(H,27,28)(H,31,32)(H2,25,26,29,30);2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,27,28)(H2,25,26,29,30).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide?
2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide has a molecular weight of 933.17 g/mol, XLogP of 6.99, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-3-[4-[4-oxo-4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)butoxy]phenyl]propanoic acid;4-[4-[2-(1,3-benzothiazol-2-ylamino)propyl]phenoxy]-N-(1,4,5,6-tetrahydropyrimidin-2-yl)butanamide is sourced from PubChem (CID 91067124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).