3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide

C27H25N7O2S2 — CID 158748030

IUPAC3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3cc(C(=O)N[C@@H](C)c4ccccc4)cc(-c4nn[nH]n4)c3)n2)s1
InChIInChI=1S/C27H25N7O2S2/c1-15(19-7-5-4-6-8-19)29-27(36)21-10-18(9-20(12-21)26-31-33-34-32-26)11-22(35)13-24-30-23(14-37-24)25-16(2)28-17(3)38-25/h4-10,12,14-15H,11,13H2,1-3H3,(H,29,36)(H,31,32,33,34)/t15-/m0/s1
InChIKeyINCUPLKWZHFIMB-HNNXBMFYSA-N
MW543.68 g/mol
LogP4.91
Rot. Bonds9

About 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide

3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide (PubChem CID 158748030) has the molecular formula C27H25N7O2S2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide
PubChem CID158748030
Molecular FormulaC27H25N7O2S2
Molecular Weight543.68 g/mol
Exact Mass543.15
IUPAC Name3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide
SMILESCc1nc(C)c(-c2csc(CC(=O)Cc3cc(C(=O)N[C@@H](C)c4ccccc4)cc(-c4nn[nH]n4)c3)n2)s1
InChIInChI=1S/C27H25N7O2S2/c1-15(19-7-5-4-6-8-19)29-27(36)21-10-18(9-20(12-21)26-31-33-34-32-26)11-22(35)13-24-30-23(14-37-24)25-16(2)28-17(3)38-25/h4-10,12,14-15H,11,13H2,1-3H3,(H,29,36)(H,31,32,33,34)/t15-/m0/s1
InChIKeyINCUPLKWZHFIMB-HNNXBMFYSA-N
XLogP4.91
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide with MolForge

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Related Compounds

3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-5-methoxy-N-(3-methylbutan-2-yl)benzamide
CID 146731293
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylsulfonylphenyl)propan-2-one
CID 159152454
1-(3-bromophenyl)-3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]propan-2-one
CID 158753198
1-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-3-(2-isocyanophenyl)propan-2-one
CID 158982318
methyl 6-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]pyridine-2-carboxylate
CID 160783527
N-(3-chlorophenyl)-4-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-methylbenzenesulfonamide
CID 147378197
N-[(1R)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864135
N-[(1S)-1-phenylethyl]-2H-tetrazole-5-carboxamide
CID 107864140
5-benzyl-1-methyl-N-[1-[3-(2H-tetrazol-5-yl)phenyl]ethyl]pyrazole-4-carboxamide
CID 166324368
[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylmethanol
CID 63752108
methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
CID 58916770
4-methyl-2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide (CID 158748030) is 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide is Cc1nc(C)c(-c2csc(CC(=O)Cc3cc(C(=O)N[C@@H](C)c4ccccc4)cc(-c4nn[nH]n4)c3)n2)s1.
What is the InChIKey of 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide?
The InChIKey is INCUPLKWZHFIMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H25N7O2S2/c1-15(19-7-5-4-6-8-19)29-27(36)21-10-18(9-20(12-21)26-31-33-34-32-26)11-22(35)13-24-30-23(14-37-24)25-16(2)28-17(3)38-25/h4-10,12,14-15H,11,13H2,1-3H3,(H,29,36)(H,31,32,33,34)/t15-/m0/s1.
What are the key properties of 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide?
3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide has a molecular weight of 543.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-oxopropyl]-N-[(1S)-1-phenylethyl]-5-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 158748030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).