N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

C29H25N3O3S — CID 67449613

IUPACN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](CNC(=O)c2cccc3occc23)Cc2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C29H25N3O3S/c1-19-31-26(27(36-19)21-11-6-3-7-12-21)29(34)32-22(17-20-9-4-2-5-10-20)18-30-28(33)24-13-8-14-25-23(24)15-16-35-25/h2-16,22H,17-18H2,1H3,(H,30,33)(H,32,34)/t22-/m0/s1
InChIKeyMWKQRFXZZPLKAU-QFIPXVFZSA-N
MW495.60 g/mol
LogP5.64
Rot. Bonds8

About N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide

N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 67449613) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
PubChem CID67449613
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC NameN-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@H](CNC(=O)c2cccc3occc23)Cc2ccccc2)c(-c2ccccc2)s1
InChIInChI=1S/C29H25N3O3S/c1-19-31-26(27(36-19)21-11-6-3-7-12-21)29(34)32-22(17-20-9-4-2-5-10-20)18-30-28(33)24-13-8-14-25-23(24)15-16-35-25/h2-16,22H,17-18H2,1H3,(H,30,33)(H,32,34)/t22-/m0/s1
InChIKeyMWKQRFXZZPLKAU-QFIPXVFZSA-N
XLogP5.64
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N-benzyl-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447704
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-methylbutan-2-yl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 67447077
N-[2-(1-benzofuran-4-carbonylamino)-1-cyclopropylethyl]-N,2-dimethyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 25188684
6-methyl-N-[2-[(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)amino]-3-phenylpropyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 25189907
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727023
N-[[2-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methyl]-1-benzofuran-4-carboxamide
CID 123231274
N-[2-(1-benzofuran-4-carbonylamino)ethyl]-N-cyclopropyl-2-methyl-5-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 67448612
N-(1-amino-4-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68726589
N-[[(2R)-1-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]azetidin-2-yl]methyl]-1-benzofuran-4-carboxamide
CID 67018139
N-[(2S)-2-(benzylamino)-3-methylbutyl]-1-benzofuran-4-carboxamide
CID 68742546
N-[(2S)-1-amino-4-methylpentan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68724998
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide
CID 68727128

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide (CID 67449613) is N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@H](CNC(=O)c2cccc3occc23)Cc2ccccc2)c(-c2ccccc2)s1.
What is the InChIKey of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is MWKQRFXZZPLKAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-19-31-26(27(36-19)21-11-6-3-7-12-21)29(34)32-22(17-20-9-4-2-5-10-20)18-30-28(33)24-13-8-14-25-23(24)15-16-35-25/h2-16,22H,17-18H2,1H3,(H,30,33)(H,32,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1-benzofuran-4-carbonylamino)-3-phenylpropan-2-yl]-2-methyl-5-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67449613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).