1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C21H22ClN5OS — CID 134798935

IUPAC1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccs1)C1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H22ClN5OS/c22-17-5-1-2-6-18(17)25-19-7-10-23-21(26-19)27-11-8-15(9-12-27)20(28)24-14-16-4-3-13-29-16/h1-7,10,13,15H,8-9,11-12,14H2,(H,24,28)(H,23,25,26)
InChIKeyIEAGVZWQMBWKFN-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.47
Rot. Bonds6

About 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 134798935) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID134798935
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccs1)C1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1
InChIInChI=1S/C21H22ClN5OS/c22-17-5-1-2-6-18(17)25-19-7-10-23-21(26-19)27-11-8-15(9-12-27)20(28)24-14-16-4-3-13-29-16/h1-7,10,13,15H,8-9,11-12,14H2,(H,24,28)(H,23,25,26)
InChIKeyIEAGVZWQMBWKFN-UHFFFAOYSA-N
XLogP4.47
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 134798935) is 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccs1)C1CCN(c2nccc(Nc3ccccc3Cl)n2)CC1.
What is the InChIKey of 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is IEAGVZWQMBWKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c22-17-5-1-2-6-18(17)25-19-7-10-23-21(26-19)27-11-8-15(9-12-27)20(28)24-14-16-4-3-13-29-16/h1-7,10,13,15H,8-9,11-12,14H2,(H,24,28)(H,23,25,26).
What are the key properties of 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloroanilino)pyrimidin-2-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134798935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).