cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine

C21H26N4O3S — CID 146305588

About cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine

cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine (PubChem CID 146305588) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine.

Molecular Properties

• Compound Name: cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
• PubChem CID: 146305588
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine
• SMILES: CCNCC.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1
• InChI: InChI=1S/C17H15N3O3S.C4H11N/c18-9-13-14(10-4-2-1-3-5-10)19-17(24-13)20-15(21)11-6-7-12(8-11)16(22)23;1-3-5-4-2/h1-5,11-12H,6-8H2,(H,22,23)(H,19,20,21);5H,3-4H2,1-2H3/t11-,12+;/m0./s1
• InChIKey: VQKSOAUXEAAPLW-ZVWHLABXSA-N
• XLogP: 3.74
• TPSA: 115.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine?

The IUPAC name of cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine (CID 146305588) is cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine.

What is the SMILES notation for cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine?

The canonical SMILES for cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine is CCNCC.N#Cc1sc(NC(=O)[C@H]2CC[C@@H](C(=O)O)C2)nc1-c1ccccc1.

What is the InChIKey of cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine?

The InChIKey is VQKSOAUXEAAPLW-ZVWHLABXSA-N. The full InChI is InChI=1S/C17H15N3O3S.C4H11N/c18-9-13-14(10-4-2-1-3-5-10)19-17(24-13)20-15(21)11-6-7-12(8-11)16(22)23;1-3-5-4-2/h1-5,11-12H,6-8H2,(H,22,23)(H,19,20,21);5H,3-4H2,1-2H3/t11-,12+;/m0./s1.

What are the key properties of cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine?

cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine has a molecular weight of 414.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,3S)-3-[(5-cyano-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclopentane-1-carboxylic acid;N-ethylethanamine is sourced from PubChem (CID 146305588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).