2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

C19H21N5O2S — CID 67077917

About 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide

2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (PubChem CID 67077917) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
• PubChem CID: 67077917
• Molecular Formula: C19H21N5O2S
• Molecular Weight: 383.48 g/mol
• Exact Mass: 383.14
• IUPAC Name: 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
• SMILES: N#CCc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1
• InChI: InChI=1S/C19H21N5O2S/c20-8-7-12-3-5-13(6-4-12)16-10-15(18(27-16)24-19(21)26)17(25)23-14-2-1-9-22-11-14/h3-6,10,14,22H,1-2,7,9,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1
• InChIKey: FZLPFMDHPTVNNI-AWEZNQCLSA-N
• XLogP: 2.45
• TPSA: 120.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?

The IUPAC name of 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (CID 67077917) is 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

What is the SMILES notation for 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?

The canonical SMILES for 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is N#CCc1ccc(-c2cc(C(=O)N[C@H]3CCCNC3)c(NC(N)=O)s2)cc1.

What is the InChIKey of 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?

The InChIKey is FZLPFMDHPTVNNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N5O2S/c20-8-7-12-3-5-13(6-4-12)16-10-15(18(27-16)24-19(21)26)17(25)23-14-2-1-9-22-11-14/h3-6,10,14,22H,1-2,7,9,11H2,(H,23,25)(H3,21,24,26)/t14-/m0/s1.

What are the key properties of 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide?

2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide has a molecular weight of 383.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carbamoylamino)-5-[4-(cyanomethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 67077917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).