N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide

C35H42N4O3S — CID 98203110

About N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide

N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide (PubChem CID 98203110) has the molecular formula C35H42N4O3S and a molecular weight of 598.81 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide
• PubChem CID: 98203110
• Molecular Formula: C35H42N4O3S
• Molecular Weight: 598.81 g/mol
• Exact Mass: 598.30
• IUPAC Name: N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide
• SMILES: Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCSCC2)C1(C)C
• InChI: InChI=1S/C35H42N4O3S/c1-23-31(27-10-6-7-11-29(27)36-23)32-28(34(32,2)3)21-30(40)39(22-26-9-8-18-42-26)35(16-19-43-20-17-35)33(41)37-24-12-14-25(15-13-24)38(4)5/h6-15,18,28,32,36H,16-17,19-22H2,1-5H3,(H,37,41)/t28-,32+/m1/s1
• InChIKey: RMECCSSETBXNCF-NSJVFKKDSA-N
• XLogP: 7.20
• TPSA: 81.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.81
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide (CID 98203110) is N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide is Cc1[nH]c2ccccc2c1[C@@H]1[C@@H](CC(=O)N(Cc2ccco2)C2(C(=O)Nc3ccc(N(C)C)cc3)CCSCC2)C1(C)C.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide?

The InChIKey is RMECCSSETBXNCF-NSJVFKKDSA-N. The full InChI is InChI=1S/C35H42N4O3S/c1-23-31(27-10-6-7-11-29(27)36-23)32-28(34(32,2)3)21-30(40)39(22-26-9-8-18-42-26)35(16-19-43-20-17-35)33(41)37-24-12-14-25(15-13-24)38(4)5/h6-15,18,28,32,36H,16-17,19-22H2,1-5H3,(H,37,41)/t28-,32+/m1/s1.

What are the key properties of N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide?

N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide has a molecular weight of 598.81 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-4-[[2-[(1R,3R)-2,2-dimethyl-3-(2-methyl-1H-indol-3-yl)cyclopropyl]acetyl]-(furan-2-ylmethyl)amino]thiane-4-carboxamide is sourced from PubChem (CID 98203110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).