N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide

C20H22N6OS — CID 90506053

IUPACN-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1csc(Nc2ncccn2)n1
InChIInChI=1S/C20H22N6OS/c27-18(17-14-28-20(24-17)25-19-21-9-4-10-22-19)23-16-7-11-26(12-8-16)13-15-5-2-1-3-6-15/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,27)(H,21,22,24,25)
InChIKeyGCQRARATXONXHA-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.07
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide (PubChem CID 90506053) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
PubChem CID90506053
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1csc(Nc2ncccn2)n1
InChIInChI=1S/C20H22N6OS/c27-18(17-14-28-20(24-17)25-19-21-9-4-10-22-19)23-16-7-11-26(12-8-16)13-15-5-2-1-3-6-15/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,27)(H,21,22,24,25)
InChIKeyGCQRARATXONXHA-UHFFFAOYSA-N
XLogP3.07
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide (CID 90506053) is N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(Nc2ncccn2)n1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide?
The InChIKey is GCQRARATXONXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c27-18(17-14-28-20(24-17)25-19-21-9-4-10-22-19)23-16-7-11-26(12-8-16)13-15-5-2-1-3-6-15/h1-6,9-10,14,16H,7-8,11-13H2,(H,23,27)(H,21,22,24,25).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(pyrimidin-2-ylamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).