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

C18H21FN4O3S — CID 67077447

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

2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (PubChem CID 67077447) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
• PubChem CID: 67077447
• Molecular Formula: C18H21FN4O3S
• Molecular Weight: 392.46 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
• SMILES: NC(=O)Nc1sc(-c2ccc(F)c(CO)c2)cc1C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C18H21FN4O3S/c19-14-4-3-10(6-11(14)9-24)15-7-13(17(27-15)23-18(20)26)16(25)22-12-2-1-5-21-8-12/h3-4,6-7,12,21,24H,1-2,5,8-9H2,(H,22,25)(H3,20,23,26)/t12-/m0/s1
• InChIKey: KWJBCDPJYBVOFC-LBPRGKRZSA-N
• XLogP: 2.02
• TPSA: 116.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.46
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide (CID 67077447) is 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide.

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

The canonical SMILES for 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is NC(=O)Nc1sc(-c2ccc(F)c(CO)c2)cc1C(=O)N[C@H]1CCCNC1.

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

The InChIKey is KWJBCDPJYBVOFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c19-14-4-3-10(6-11(14)9-24)15-7-13(17(27-15)23-18(20)26)16(25)22-12-2-1-5-21-8-12/h3-4,6-7,12,21,24H,1-2,5,8-9H2,(H,22,25)(H3,20,23,26)/t12-/m0/s1.

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

2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.02, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carbamoylamino)-5-[4-fluoro-3-(hydroxymethyl)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide is sourced from PubChem (CID 67077447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).