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

C21H27F3N6O2S — CID 122632312

IUPACN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)C(=O)N2CCC(CCc3c(C)nc(C(F)(F)F)nc3N)CC2)cs1
InChIInChI=1S/C21H27F3N6O2S/c1-11-15(17(25)29-20(27-11)21(22,23)24)5-4-14-6-8-30(9-7-14)19(32)12(2)26-18(31)16-10-33-13(3)28-16/h10,12,14H,4-9H2,1-3H3,(H,26,31)(H2,25,27,29)/t12-/m0/s1
InChIKeyRMDOPOPYZPJKOK-LBPRGKRZSA-N
MW484.55 g/mol
LogP3.14
Rot. Bonds6

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

N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 122632312) has the molecular formula C21H27F3N6O2S and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID122632312
Molecular FormulaC21H27F3N6O2S
Molecular Weight484.55 g/mol
Exact Mass484.19
IUPAC NameN-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)N[C@@H](C)C(=O)N2CCC(CCc3c(C)nc(C(F)(F)F)nc3N)CC2)cs1
InChIInChI=1S/C21H27F3N6O2S/c1-11-15(17(25)29-20(27-11)21(22,23)24)5-4-14-6-8-30(9-7-14)19(32)12(2)26-18(31)16-10-33-13(3)28-16/h10,12,14H,4-9H2,1-3H3,(H,26,31)(H2,25,27,29)/t12-/m0/s1
InChIKeyRMDOPOPYZPJKOK-LBPRGKRZSA-N
XLogP3.14
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.14
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-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide (CID 122632312) is N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)N[C@@H](C)C(=O)N2CCC(CCc3c(C)nc(C(F)(F)F)nc3N)CC2)cs1.
What is the InChIKey of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is RMDOPOPYZPJKOK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H27F3N6O2S/c1-11-15(17(25)29-20(27-11)21(22,23)24)5-4-14-6-8-30(9-7-14)19(32)12(2)26-18(31)16-10-33-13(3)28-16/h10,12,14H,4-9H2,1-3H3,(H,26,31)(H2,25,27,29)/t12-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide?
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 484.55 g/mol, XLogP of 3.14, 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-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 122632312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).