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

C23H23ClN4O2S — CID 10161362

IUPAC3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27(19-10-14-28(15-11-19)22(29)17-8-12-25-13-9-17)23(30)26-18-4-2-16(3-5-18)20-6-7-21(24)31-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,26,30)
InChIKeyPZKSJXHWRZTDTM-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.23
Rot. Bonds4

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

3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea (PubChem CID 10161362) 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-4-carbonyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
PubChem CID10161362
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC Name3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
SMILESCN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C23H23ClN4O2S/c1-27(19-10-14-28(15-11-19)22(29)17-8-12-25-13-9-17)23(30)26-18-4-2-16(3-5-18)20-6-7-21(24)31-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,26,30)
InChIKeyPZKSJXHWRZTDTM-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

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Related Compounds

PfGSK3/PfPK6-IN-2
CID 165437253
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
5-chloro-N-[3-(N-isonicotinoylethanehydrazonoyl)phenyl]-2-thiophenecarboxamide
CID 9617756
(5-Chlorothiophen-2-yl)(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42605992
2-[(4-chlorophenyl)carbamoylamino]-6-[3-(3-pyridin-3-ylpropanoylamino)propyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 118307282
2-chloro-N-{4-[4-(thiophen-2-ylcarbonyl)piperazin-1-yl]phenyl}pyridine-3-carboxamide
CID 1048459
[4-[[4-(5-Chlorothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274793
[4-[[4-(5-Chlorothiophen-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168284309
[4-[[5-Chloro-4-(5-methylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168296095
N-[(4-chlorophenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 4192052
N-(3-chloro-4-pyridinyl)-2,5-dimethylthiophene-3-carboxamide
CID 45860477
6-(3-Chlorophenyl)-3-methyl-2-(2-pyridin-4-ylethylamino)thieno[3,2-d]pyrimidin-4-one
CID 49792771

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The IUPAC name of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea (CID 10161362) is 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea.
What is the SMILES notation for 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The canonical SMILES for 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea is CN(C(=O)Nc1ccc(-c2ccc(Cl)s2)cc1)C1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
The InChIKey is PZKSJXHWRZTDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-27(19-10-14-28(15-11-19)22(29)17-8-12-25-13-9-17)23(30)26-18-4-2-16(3-5-18)20-6-7-21(24)31-20/h2-9,12-13,19H,10-11,14-15H2,1H3,(H,26,30).
What are the key properties of 3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea?
3-[4-(5-chlorothiophen-2-yl)phenyl]-1-methyl-1-[1-(pyridine-4-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-4-carbonyl)piperidin-4-yl]urea is sourced from PubChem (CID 10161362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).