(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide

C19H19ClN4O2S — CID 124878936

IUPAC(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
SMILESNC(=O)Cc1csc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClN4O2S/c20-15-5-3-13(4-6-15)14(11-24-7-1-2-8-24)9-18(26)23-19-22-16(12-27-19)10-17(21)25/h1-8,12,14H,9-11H2,(H2,21,25)(H,22,23,26)/t14-/m0/s1
InChIKeyOKBXVAYUOXPYOH-AWEZNQCLSA-N
MW402.91 g/mol
LogP3.44
Rot. Bonds8

About (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide

(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide (PubChem CID 124878936) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
PubChem CID124878936
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide
SMILESNC(=O)Cc1csc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClN4O2S/c20-15-5-3-13(4-6-15)14(11-24-7-1-2-8-24)9-18(26)23-19-22-16(12-27-19)10-17(21)25/h1-8,12,14H,9-11H2,(H2,21,25)(H,22,23,26)/t14-/m0/s1
InChIKeyOKBXVAYUOXPYOH-AWEZNQCLSA-N
XLogP3.44
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-2-(4-chlorophenoxy)propanamide
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CID 97266791
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CID 17436848
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CID 30177206
ethyl 2-[2-[[2-(4-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 3826746
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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The IUPAC name of (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide (CID 124878936) is (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide.
What is the SMILES notation for (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The canonical SMILES for (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide is NC(=O)Cc1csc(NC(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)n1.
What is the InChIKey of (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
The InChIKey is OKBXVAYUOXPYOH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-15-5-3-13(4-6-15)14(11-24-7-1-2-8-24)9-18(26)23-19-22-16(12-27-19)10-17(21)25/h1-8,12,14H,9-11H2,(H2,21,25)(H,22,23,26)/t14-/m0/s1.
What are the key properties of (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide?
(3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide has a molecular weight of 402.91 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-(4-chlorophenyl)-4-pyrrol-1-ylbutanamide is sourced from PubChem (CID 124878936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).