N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C22H25ClN6O2S — CID 11260009

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCC(CO)CC2)n1
InChIInChI=1S/C22H25ClN6O2S/c1-13-4-3-5-16(23)20(13)28-21(31)17-11-24-22(32-17)27-18-10-19(26-14(2)25-18)29-8-6-15(12-30)7-9-29/h3-5,10-11,15,30H,6-9,12H2,1-2H3,(H,28,31)(H,24,25,26,27)
InChIKeyVPMWKVFVQULRSZ-UHFFFAOYSA-N
MW473.00 g/mol
LogP4.41
Rot. Bonds6

About N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11260009) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID11260009
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCC(CO)CC2)n1
InChIInChI=1S/C22H25ClN6O2S/c1-13-4-3-5-16(23)20(13)28-21(31)17-11-24-22(32-17)27-18-10-19(26-14(2)25-18)29-8-6-15(12-30)7-9-29/h3-5,10-11,15,30H,6-9,12H2,1-2H3,(H,28,31)(H,24,25,26,27)
InChIKeyVPMWKVFVQULRSZ-UHFFFAOYSA-N
XLogP4.41
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 11260009) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCC(CO)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is VPMWKVFVQULRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c1-13-4-3-5-16(23)20(13)28-21(31)17-11-24-22(32-17)27-18-10-19(26-14(2)25-18)29-8-6-15(12-30)7-9-29/h3-5,10-11,15,30H,6-9,12H2,1-2H3,(H,28,31)(H,24,25,26,27).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 473.00 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11260009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).