(2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide

C28H31N5O4S2 — CID 69270575

About (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide

(2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide (PubChem CID 69270575) has the molecular formula C28H31N5O4S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide
• PubChem CID: 69270575
• Molecular Formula: C28H31N5O4S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.18
• IUPAC Name: (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide
• SMILES: O=C(NCCO)[C@@H]1CCCCN1CCCN(C(=O)c1cccs1)c1nc(-c2conc2-c2ccccc2)cs1
• InChI: InChI=1S/C28H31N5O4S2/c34-16-12-29-26(35)23-10-4-5-13-32(23)14-7-15-33(27(36)24-11-6-17-38-24)28-30-22(19-39-28)21-18-37-31-25(21)20-8-2-1-3-9-20/h1-3,6,8-9,11,17-19,23,34H,4-5,7,10,12-16H2,(H,29,35)/t23-/m0/s1
• InChIKey: VKVWXSMMXNQVPR-QHCPKHFHSA-N
• XLogP: 4.53
• TPSA: 111.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide?

The IUPAC name of (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide (CID 69270575) is (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide?

The canonical SMILES for (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide is O=C(NCCO)[C@@H]1CCCCN1CCCN(C(=O)c1cccs1)c1nc(-c2conc2-c2ccccc2)cs1.

What is the InChIKey of (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide?

The InChIKey is VKVWXSMMXNQVPR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O4S2/c34-16-12-29-26(35)23-10-4-5-13-32(23)14-7-15-33(27(36)24-11-6-17-38-24)28-30-22(19-39-28)21-18-37-31-25(21)20-8-2-1-3-9-20/h1-3,6,8-9,11,17-19,23,34H,4-5,7,10,12-16H2,(H,29,35)/t23-/m0/s1.

What are the key properties of (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide?

(2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide has a molecular weight of 565.72 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-hydroxyethyl)-1-[3-[[4-(3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]-(thiophene-2-carbonyl)amino]propyl]piperidine-2-carboxamide is sourced from PubChem (CID 69270575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).