N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide

C31H40N6O3S — CID 146372764

IUPACN-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide
SMILESCn1c(C(=O)NC2CCS(O)(O)CC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21
InChIInChI=1S/C31H40N6O3S/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-41(39,40)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/h6-8,12,18-21,24,39-40H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38)
InChIKeyVUZNPGXJLUQHGF-UHFFFAOYSA-N
MW576.77 g/mol
LogP5.72
Rot. Bonds8

About N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide

N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide (PubChem CID 146372764) has the molecular formula C31H40N6O3S and a molecular weight of 576.77 g/mol. Its IUPAC name is N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide
PubChem CID146372764
Molecular FormulaC31H40N6O3S
Molecular Weight576.77 g/mol
Exact Mass576.29
IUPAC NameN-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide
SMILESCn1c(C(=O)NC2CCS(O)(O)CC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21
InChIInChI=1S/C31H40N6O3S/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-41(39,40)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/h6-8,12,18-21,24,39-40H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38)
InChIKeyVUZNPGXJLUQHGF-UHFFFAOYSA-N
XLogP5.72
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide?
The IUPAC name of N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide (CID 146372764) is N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide.
What is the SMILES notation for N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide?
The canonical SMILES for N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide is Cn1c(C(=O)NC2CCS(O)(O)CC2)cc2cc(-c3cc(NCCCN4CCCCC4)c4cnccc4n3)ccc21.
What is the InChIKey of N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide?
The InChIKey is VUZNPGXJLUQHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3S/c1-36-29-7-6-22(18-23(29)19-30(36)31(38)34-24-9-16-41(39,40)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/h6-8,12,18-21,24,39-40H,2-5,9-11,13-17H2,1H3,(H,33,35)(H,34,38).
What are the key properties of N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide?
N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide has a molecular weight of 576.77 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dihydroxythian-4-yl)-1-methyl-5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]indole-2-carboxamide is sourced from PubChem (CID 146372764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).