4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide

C29H33N5O2S — CID 135141134

IUPAC4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide
SMILESCCC(NC(=O)c1ccc2cnccc2c1)c1cccc(C2=CSC(C(=O)NC3CCN(C)CC3)N2)c1
InChIInChI=1S/C29H33N5O2S/c1-3-25(32-27(35)22-7-8-23-17-30-12-9-19(23)15-22)20-5-4-6-21(16-20)26-18-37-29(33-26)28(36)31-24-10-13-34(2)14-11-24/h4-9,12,15-18,24-25,29,33H,3,10-11,13-14H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyUWALDRDGKXXKAY-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.29
Rot. Bonds7

About 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide

4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide (PubChem CID 135141134) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide
PubChem CID135141134
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide
SMILESCCC(NC(=O)c1ccc2cnccc2c1)c1cccc(C2=CSC(C(=O)NC3CCN(C)CC3)N2)c1
InChIInChI=1S/C29H33N5O2S/c1-3-25(32-27(35)22-7-8-23-17-30-12-9-19(23)15-22)20-5-4-6-21(16-20)26-18-37-29(33-26)28(36)31-24-10-13-34(2)14-11-24/h4-9,12,15-18,24-25,29,33H,3,10-11,13-14H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyUWALDRDGKXXKAY-UHFFFAOYSA-N
XLogP4.29
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide
CID 135141309
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
CID 158602535
N-[(1R)-1-(3-methoxyphenyl)propyl]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-5-carboxamide
CID 86711054
N-cycloheptylisoquinoline-6-carboxamide
CID 110485190
methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
CID 139400406
N-(1-methylpiperidin-4-yl)-1H-indazole-6-carboxamide
CID 62905083
1-methyl-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 50875269
N-[1-(3-chlorophenyl)propyl]-1-methylpiperidin-4-amine
CID 43373395
N-cyclopropyl-4-methoxy-3-[[(1S)-1-pyridin-3-ylpropyl]carbamoylamino]benzamide
CID 125156563
3-fluoro-4-methyl-N-(1-pyridin-3-ylpropyl)benzamide
CID 91796729
(2S)-N-(1-methylpiperidin-4-yl)-2-phenylbutanamide
CID 1246145

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide?
The IUPAC name of 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide (CID 135141134) is 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide?
The canonical SMILES for 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide is CCC(NC(=O)c1ccc2cnccc2c1)c1cccc(C2=CSC(C(=O)NC3CCN(C)CC3)N2)c1.
What is the InChIKey of 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide?
The InChIKey is UWALDRDGKXXKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-3-25(32-27(35)22-7-8-23-17-30-12-9-19(23)15-22)20-5-4-6-21(16-20)26-18-37-29(33-26)28(36)31-24-10-13-34(2)14-11-24/h4-9,12,15-18,24-25,29,33H,3,10-11,13-14H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide?
4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 135141134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).