N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide

C30H31N3O5S — CID 166751161

IUPACN-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide
SMILESCOCCCNc1ccc(NC(=O)C2CCCN(Sc3ccc4oc(=O)ccc4c3)C2)c2cccc(C=O)c12
InChIInChI=1S/C30H31N3O5S/c1-37-16-4-14-31-26-11-10-25(24-7-2-5-22(19-34)29(24)26)32-30(36)21-6-3-15-33(18-21)39-23-9-12-27-20(17-23)8-13-28(35)38-27/h2,5,7-13,17,19,21,31H,3-4,6,14-16,18H2,1H3,(H,32,36)
InChIKeyJBGXDQANNGSSCK-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.56
Rot. Bonds10

About N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide

N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide (PubChem CID 166751161) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide
PubChem CID166751161
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC NameN-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide
SMILESCOCCCNc1ccc(NC(=O)C2CCCN(Sc3ccc4oc(=O)ccc4c3)C2)c2cccc(C=O)c12
InChIInChI=1S/C30H31N3O5S/c1-37-16-4-14-31-26-11-10-25(24-7-2-5-22(19-34)29(24)26)32-30(36)21-6-3-15-33(18-21)39-23-9-12-27-20(17-23)8-13-28(35)38-27/h2,5,7-13,17,19,21,31H,3-4,6,14-16,18H2,1H3,(H,32,36)
InChIKeyJBGXDQANNGSSCK-UHFFFAOYSA-N
XLogP5.56
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751295
1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751072
N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 162699196
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
tert-butyl 3-[[6-chloro-2-(3-methoxypropylamino)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 87150500
1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide
CID 166751340
tert-butyl 3-[[3-(3-methoxypropylamino)-4-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 66785648
(3S)-1-ethylsulfonyl-N-[2-(3-methoxypropylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 125042744
1-(3,4-dimethoxyphenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 163706330
N-[3-amino-4-(3-methoxypropylamino)phenyl]cyclohexanecarboxamide
CID 89411534
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
1-(4-acetamidophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-2-carboxamide
CID 166751071

Frequently Asked Questions

What is the IUPAC name of N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide?
The IUPAC name of N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide (CID 166751161) is N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide.
What is the SMILES notation for N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide?
The canonical SMILES for N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide is COCCCNc1ccc(NC(=O)C2CCCN(Sc3ccc4oc(=O)ccc4c3)C2)c2cccc(C=O)c12.
What is the InChIKey of N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide?
The InChIKey is JBGXDQANNGSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-37-16-4-14-31-26-11-10-25(24-7-2-5-22(19-34)29(24)26)32-30(36)21-6-3-15-33(18-21)39-23-9-12-27-20(17-23)8-13-28(35)38-27/h2,5,7-13,17,19,21,31H,3-4,6,14-16,18H2,1H3,(H,32,36).
What are the key properties of N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide?
N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide has a molecular weight of 545.66 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide is sourced from PubChem (CID 166751161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).