N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid

C53H70N6O8S2 — CID 172844930

About N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid

N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid (PubChem CID 172844930) has the molecular formula C53H70N6O8S2 and a molecular weight of 983.31 g/mol. Its IUPAC name is N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid.

Molecular Properties

• Compound Name: N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid
• PubChem CID: 172844930
• Molecular Formula: C53H70N6O8S2
• Molecular Weight: 983.31 g/mol
• Exact Mass: 982.47
• IUPAC Name: N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid
• SMILES: COc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3ccc(OC)c(OC)c3)CC1)CS2.COc1ccc2c(c1)C=C(C(=O)O)CS2.COc1cccc(N2CCN(CCCCN)CC2)c1
• InChI: InChI=1S/C27H35N3O4S.C15H25N3O.C11H10O3S/c1-32-23-7-9-26-20(17-23)16-21(19-35-26)27(31)28-10-4-5-11-29-12-14-30(15-13-29)22-6-8-24(33-2)25(18-22)34-3;1-19-15-6-4-5-14(13-15)18-11-9-17(10-12-18)8-3-2-7-16;1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,28,31);4-6,13H,2-3,7-12,16H2,1H3;2-5H,6H2,1H3,(H,12,13)
• InChIKey: XHEJBYUEMHATIK-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 151.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.31
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid?

The IUPAC name of N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid (CID 172844930) is N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid.

What is the SMILES notation for N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid?

The canonical SMILES for N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid is COc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3ccc(OC)c(OC)c3)CC1)CS2.COc1ccc2c(c1)C=C(C(=O)O)CS2.COc1cccc(N2CCN(CCCCN)CC2)c1.

What is the InChIKey of N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid?

The InChIKey is XHEJBYUEMHATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S.C15H25N3O.C11H10O3S/c1-32-23-7-9-26-20(17-23)16-21(19-35-26)27(31)28-10-4-5-11-29-12-14-30(15-13-29)22-6-8-24(33-2)25(18-22)34-3;1-19-15-6-4-5-14(13-15)18-11-9-17(10-12-18)8-3-2-7-16;1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h6-9,16-18H,4-5,10-15,19H2,1-3H3,(H,28,31);4-6,13H,2-3,7-12,16H2,1H3;2-5H,6H2,1H3,(H,12,13).

What are the key properties of N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid?

N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid has a molecular weight of 983.31 g/mol, XLogP of 7.75, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid is sourced from PubChem (CID 172844930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).