3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea

C23H23ClN4O2S — CID 10276002

IUPAC3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27(19-10-13-28(14-11-19)22(29)17-3-2-12-25-15-17)23(30)26-18-6-4-16(5-7-18)20-8-9-21(24)31-20/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,26,30)
InChIKeyVFFCFZIBRCBNGC-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.23
Rot. Bonds4

About 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea

3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (PubChem CID 10276002) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
PubChem CID10276002
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27(19-10-13-28(14-11-19)22(29)17-3-2-12-25-15-17)23(30)26-18-6-4-16(5-7-18)20-8-9-21(24)31-20/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,26,30)
InChIKeyVFFCFZIBRCBNGC-UHFFFAOYSA-N
XLogP5.23
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
SARS-CoV-2 Mpro-IN-2
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6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15940799
6-chloro-N-[(3R)-3-[4-[methoxycarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 57384005
6-chloro-N-[3-[4-(3-cyclohexyl-2-oxo-5-thiophen-3-ylimidazolidin-1-yl)piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
CID 59458247
PfGSK3/PfPK6-IN-2
CID 165437253
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[pyridin-3-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 62706107
6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]pyridine-3-carboxamide
CID 62706110
6-chloro-N-[(3R)-3-[4-[dimethylcarbamoyl(3-thienylmethyl)amino]-1-piperidyl]butyl]-2,4-dimethyl-pyridine-3-carboxamide
CID 15942352
N-(5-chloropyridin-2-yl)-3-(4-(N,N-dimethylcarbamimidoyl)benzamido)thiophene-2-carboxamide
CID 18728144
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118307282

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea (CID 10276002) is 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea is CN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
The InChIKey is VFFCFZIBRCBNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-27(19-10-13-28(14-11-19)22(29)17-3-2-12-25-15-17)23(30)26-18-6-4-16(5-7-18)20-8-9-21(24)31-20/h2-9,12,15,19H,10-11,13-14H2,1H3,(H,26,30).
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea?
3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea has a molecular weight of 454.98 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-3-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 10276002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).