N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C20H27ClN6O2S — CID 122635426

IUPACN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3cnc(C)s3)CC2)c(Cl)n1
InChIInChI=1S/C20H27ClN6O2S/c1-11(24-19(28)16-10-23-13(3)30-16)20(29)27-8-6-14(7-9-27)4-5-15-17(21)25-12(2)26-18(15)22/h10-11,14H,4-9H2,1-3H3,(H,24,28)(H2,22,25,26)/t11-/m0/s1
InChIKeyKLRWUOFULIPURB-NSHDSACASA-N
MW451.00 g/mol
LogP2.78
Rot. Bonds6

About N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 122635426) has the molecular formula C20H27ClN6O2S and a molecular weight of 451.00 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID122635426
Molecular FormulaC20H27ClN6O2S
Molecular Weight451.00 g/mol
Exact Mass450.16
IUPAC NameN-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3cnc(C)s3)CC2)c(Cl)n1
InChIInChI=1S/C20H27ClN6O2S/c1-11(24-19(28)16-10-23-13(3)30-16)20(29)27-8-6-14(7-9-27)4-5-15-17(21)25-12(2)26-18(15)22/h10-11,14H,4-9H2,1-3H3,(H,24,28)(H2,22,25,26)/t11-/m0/s1
InChIKeyKLRWUOFULIPURB-NSHDSACASA-N
XLogP2.78
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.00
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 122635426) is N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)NC(=O)c3cnc(C)s3)CC2)c(Cl)n1.
What is the InChIKey of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KLRWUOFULIPURB-NSHDSACASA-N. The full InChI is InChI=1S/C20H27ClN6O2S/c1-11(24-19(28)16-10-23-13(3)30-16)20(29)27-8-6-14(7-9-27)4-5-15-17(21)25-12(2)26-18(15)22/h10-11,14H,4-9H2,1-3H3,(H,24,28)(H2,22,25,26)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 451.00 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122635426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).