2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

C21H20ClN5S — CID 56669062

IUPAC2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)s1
InChIInChI=1S/C21H20ClN5S/c22-17-5-3-15(4-6-17)20(16-2-1-9-24-13-16)26-18-7-10-27(11-8-18)21-25-14-19(12-23)28-21/h1-6,9,13-14,18,20,26H,7-8,10-11H2
InChIKeyIJWOWKHNAVUNAS-UHFFFAOYSA-N
MW409.95 g/mol
LogP4.41
Rot. Bonds5

About 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile

2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (PubChem CID 56669062) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
PubChem CID56669062
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)s1
InChIInChI=1S/C21H20ClN5S/c22-17-5-3-15(4-6-17)20(16-2-1-9-24-13-16)26-18-7-10-27(11-8-18)21-25-14-19(12-23)28-21/h1-6,9,13-14,18,20,26H,7-8,10-11H2
InChIKeyIJWOWKHNAVUNAS-UHFFFAOYSA-N
XLogP4.41
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile (CID 56669062) is 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(N2CCC(NC(c3ccc(Cl)cc3)c3cccnc3)CC2)s1.
What is the InChIKey of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
The InChIKey is IJWOWKHNAVUNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c22-17-5-3-15(4-6-17)20(16-2-1-9-24-13-16)26-18-7-10-27(11-8-18)21-25-14-19(12-23)28-21/h1-6,9,13-14,18,20,26H,7-8,10-11H2.
What are the key properties of 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile?
2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile has a molecular weight of 409.95 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chlorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 56669062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).