1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine

C62H78N12O3S2 — CID 161145094

IUPAC1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine
SMILESCn1c(C(=O)NC2CCSCC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.Cn1c(C(=O)O)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.NC1CCSCC1
InChIInChI=1S/C31H38N6OS.C26H29N5O2.C5H11NS/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-39-17-10-24)27-20-28(25-21-32-12-8-26(25)35-27)33-11-5-15-37-13-3-2-4-14-37;1-30-24-7-6-18(14-19(24)15-25(30)26(32)33)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-31-11-3-2-4-12-31;6-5-1-3-7-4-2-5/h6-8,12,18-21,24H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38);6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29)(H,32,33);5H,1-4,6H2
InChIKeyUNYBFGGVFKLCSJ-UHFFFAOYSA-N
MW1103.52 g/mol
LogP11.32
Rot. Bonds15

About 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine

1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine (PubChem CID 161145094) has the molecular formula C62H78N12O3S2 and a molecular weight of 1103.52 g/mol. Its IUPAC name is 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine.

Molecular Properties

Compound Name1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine
PubChem CID161145094
Molecular FormulaC62H78N12O3S2
Molecular Weight1103.52 g/mol
Exact Mass1102.58
IUPAC Name1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine
SMILESCn1c(C(=O)NC2CCSCC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.Cn1c(C(=O)O)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.NC1CCSCC1
InChIInChI=1S/C31H38N6OS.C26H29N5O2.C5H11NS/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-39-17-10-24)27-20-28(25-21-32-12-8-26(25)35-27)33-11-5-15-37-13-3-2-4-14-37;1-30-24-7-6-18(14-19(24)15-25(30)26(32)33)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-31-11-3-2-4-12-31;6-5-1-3-7-4-2-5/h6-8,12,18-21,24H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38);6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29)(H,32,33);5H,1-4,6H2
InChIKeyUNYBFGGVFKLCSJ-UHFFFAOYSA-N
XLogP11.32
TPSA184.38 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.52
LogP ≤ 511.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine?
The IUPAC name of 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine (CID 161145094) is 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine.
What is the SMILES notation for 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine?
The canonical SMILES for 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine is Cn1c(C(=O)NC2CCSCC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.Cn1c(C(=O)O)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.NC1CCSCC1.
What is the InChIKey of 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine?
The InChIKey is UNYBFGGVFKLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6OS.C26H29N5O2.C5H11NS/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-39-17-10-24)27-20-28(25-21-32-12-8-26(25)35-27)33-11-5-15-37-13-3-2-4-14-37;1-30-24-7-6-18(14-19(24)15-25(30)26(32)33)22-16-23(20-17-27-10-8-21(20)29-22)28-9-5-13-31-11-3-2-4-12-31;6-5-1-3-7-4-2-5/h6-8,12,18-21,24H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38);6-8,10,14-17H,2-5,9,11-13H2,1H3,(H,28,29)(H,32,33);5H,1-4,6H2.
What are the key properties of 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine?
1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine has a molecular weight of 1103.52 g/mol, XLogP of 11.32, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxylic acid;1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(thian-4-yl)indole-2-carboxamide;thian-4-amine is sourced from PubChem (CID 161145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).