(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide

C18H18N4O2S — CID 37012693

IUPAC(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-12(23)20-15(13-6-3-2-4-7-13)10-17(24)22-18-21-16(11-25-18)14-8-5-9-19-14/h2-9,11,15,19H,10H2,1H3,(H,20,23)(H,21,22,24)/t15-/m0/s1
InChIKeyWMIDCJNBKMIVAJ-HNNXBMFYSA-N
MW354.44 g/mol
LogP3.34
Rot. Bonds6

About (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide

(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 37012693) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID37012693
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESCC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1
InChIInChI=1S/C18H18N4O2S/c1-12(23)20-15(13-6-3-2-4-7-13)10-17(24)22-18-21-16(11-25-18)14-8-5-9-19-14/h2-9,11,15,19H,10H2,1H3,(H,20,23)(H,21,22,24)/t15-/m0/s1
InChIKeyWMIDCJNBKMIVAJ-HNNXBMFYSA-N
XLogP3.34
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-acetamido-3-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 2487621
3-acetamido-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 24686062
(2S)-2-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]butanamide
CID 35542167
(3R)-3-acetamido-N-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 41228511
3-acetamido-3-(4-chlorophenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 55487003
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136
N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-2-thiophen-3-ylacetamide
CID 24687215
N-[3-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4020241
3-acetamido-3-(4-methoxyphenyl)-N-[4-(2-methyl-1H-indol-3-yl)-1,3-thiazol-2-yl]propanamide
CID 42931144
(3R)-3-acetamido-N-(5-methyl-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 9451642
N-[(1R)-3-[(4-methyl-1,3-thiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2113874
N-[3-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 4857714

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide (CID 37012693) is (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide is CC(=O)N[C@@H](CC(=O)Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is WMIDCJNBKMIVAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-12(23)20-15(13-6-3-2-4-7-13)10-17(24)22-18-21-16(11-25-18)14-8-5-9-19-14/h2-9,11,15,19H,10H2,1H3,(H,20,23)(H,21,22,24)/t15-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide?
(3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 354.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-phenyl-N-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 37012693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).