N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C36H41N5O4S — CID 24901013

IUPACN-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCC1CCN(C(=O)c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41N5O4S/c1-23-28(9-7-10-29(23)39-34(42)32-19-25-8-5-4-6-11-31(25)46-32)27-18-30(36(44)40(2)21-27)38-33-13-12-26(20-37-33)35(43)41-16-14-24(15-17-41)22-45-3/h7,9-10,12-13,18-21,24H,4-6,8,11,14-17,22H2,1-3H3,(H,37,38)(H,39,42)
InChIKeyRWXZJLJEZAGDIR-UHFFFAOYSA-N
MW639.82 g/mol
LogP6.58
Rot. Bonds8

About N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 24901013) has the molecular formula C36H41N5O4S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID24901013
Molecular FormulaC36H41N5O4S
Molecular Weight639.82 g/mol
Exact Mass639.29
IUPAC NameN-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCOCC1CCN(C(=O)c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H41N5O4S/c1-23-28(9-7-10-29(23)39-34(42)32-19-25-8-5-4-6-11-31(25)46-32)27-18-30(36(44)40(2)21-27)38-33-13-12-26(20-37-33)35(43)41-16-14-24(15-17-41)22-45-3/h7,9-10,12-13,18-21,24H,4-6,8,11,14-17,22H2,1-3H3,(H,37,38)(H,39,42)
InChIKeyRWXZJLJEZAGDIR-UHFFFAOYSA-N
XLogP6.58
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740578
N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 24900437
N-[2-methyl-3-[1-methyl-6-oxo-5-[4-(4-propylpiperazin-1-yl)anilino]-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71122000
N-[2-methyl-3-[5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 59740580
4-tert-butyl-N-[2-methyl-3-[1-methyl-6-oxo-5-[[5-(3-oxopiperazine-1-carbonyl)-2-pyridinyl]amino]-3-pyridinyl]phenyl]benzamide
CID 24900826
4-tert-butyl-N-[3-[5-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
CID 24901230
N-[3-[5-[[5-(dimethylamino)-2-pyridinyl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 143646161
N-[2-methyl-3-[1-methyl-5-[[5-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene-4-carboxamide
CID 44511776
4-tert-butyl-N-[2-methyl-3-[5-[(6-morpholin-4-ylpyridazin-3-yl)amino]-6-oxo-1H-pyridin-3-yl]phenyl]benzamide;N-[2-methyl-3-[1-methyl-6-oxo-5-(pyridin-2-ylamino)-3-pyridinyl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 90696308
N-[3-[5-[4-(4-acetylpiperazin-1-yl)-3-(prop-2-enoylamino)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 137354006
1-[2-amino-4-[[4-methyl-6-[2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)phenyl]-3-oxopyrazin-2-yl]amino]benzoyl]piperidine-4-carboxamide
CID 58728983
N-[2-methyl-3-[5-[[5-[2-(methylamino)ethylamino]-2-pyridinyl]amino]-6-oxo-1H-pyridin-3-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 149041278

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 24901013) is N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is COCC1CCN(C(=O)c2ccc(Nc3cc(-c4cccc(NC(=O)c5cc6c(s5)CCCCC6)c4C)cn(C)c3=O)nc2)CC1.
What is the InChIKey of N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is RWXZJLJEZAGDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4S/c1-23-28(9-7-10-29(23)39-34(42)32-19-25-8-5-4-6-11-31(25)46-32)27-18-30(36(44)40(2)21-27)38-33-13-12-26(20-37-33)35(43)41-16-14-24(15-17-41)22-45-3/h7,9-10,12-13,18-21,24H,4-6,8,11,14-17,22H2,1-3H3,(H,37,38)(H,39,42).
What are the key properties of N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 639.82 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[[5-[4-(methoxymethyl)piperidine-1-carbonyl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24901013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).