N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

C27H31N3O3S2 — CID 39735491

About N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 39735491) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
• PubChem CID: 39735491
• Molecular Formula: C27H31N3O3S2
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
• SMILES: O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1
• InChI: InChI=1S/C27H31N3O3S2/c31-26(21-6-7-21)28-27-30(24-17-35(32,33)18-25(24)34-27)23-10-8-22(9-11-23)29-14-12-20(13-15-29)16-19-4-2-1-3-5-19/h1-5,8-11,20-21,24-25H,6-7,12-18H2/b28-27-/t24-,25+/m1/s1
• InChIKey: QFYLPNWKFGJNPN-IHDWAZGJSA-N
• XLogP: 4.16
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The IUPAC name of N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 39735491) is N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The canonical SMILES for N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1)C1CC1.

What is the InChIKey of N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

The InChIKey is QFYLPNWKFGJNPN-IHDWAZGJSA-N. The full InChI is InChI=1S/C27H31N3O3S2/c31-26(21-6-7-21)28-27-30(24-17-35(32,33)18-25(24)34-27)23-10-8-22(9-11-23)29-14-12-20(13-15-29)16-19-4-2-1-3-5-19/h1-5,8-11,20-21,24-25H,6-7,12-18H2/b28-27-/t24-,25+/m1/s1.

What are the key properties of N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?

N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 509.70 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aR)-3-[4-(4-benzylpiperidin-1-yl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 39735491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).