[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium

C17H22F2N5OS+ — CID 143467266

IUPAC[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium
SMILESCN(C(=O)C1CCCCC1)c1nc(-c2cc([NH2+]CC(F)F)ncn2)cs1
InChIInChI=1S/C17H21F2N5OS/c1-24(16(25)11-5-3-2-4-6-11)17-23-13(9-26-17)12-7-15(22-10-21-12)20-8-14(18)19/h7,9-11,14H,2-6,8H2,1H3,(H,20,21,22)/p+1
InChIKeyAATWLMDZAHLBGJ-UHFFFAOYSA-O
MW382.46 g/mol
LogP2.60
Rot. Bonds6

About [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium

[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium (PubChem CID 143467266) has the molecular formula C17H22F2N5OS+ and a molecular weight of 382.46 g/mol. Its IUPAC name is [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium.

Molecular Properties

Compound Name[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium
PubChem CID143467266
Molecular FormulaC17H22F2N5OS+
Molecular Weight382.46 g/mol
Exact Mass382.15
IUPAC Name[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium
SMILESCN(C(=O)C1CCCCC1)c1nc(-c2cc([NH2+]CC(F)F)ncn2)cs1
InChIInChI=1S/C17H21F2N5OS/c1-24(16(25)11-5-3-2-4-6-11)17-23-13(9-26-17)12-7-15(22-10-21-12)20-8-14(18)19/h7,9-11,14H,2-6,8H2,1H3,(H,20,21,22)/p+1
InChIKeyAATWLMDZAHLBGJ-UHFFFAOYSA-O
XLogP2.60
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium?
The IUPAC name of [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium (CID 143467266) is [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium.
What is the SMILES notation for [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium?
The canonical SMILES for [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium is CN(C(=O)C1CCCCC1)c1nc(-c2cc([NH2+]CC(F)F)ncn2)cs1.
What is the InChIKey of [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium?
The InChIKey is AATWLMDZAHLBGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21F2N5OS/c1-24(16(25)11-5-3-2-4-6-11)17-23-13(9-26-17)12-7-15(22-10-21-12)20-8-14(18)19/h7,9-11,14H,2-6,8H2,1H3,(H,20,21,22)/p+1.
What are the key properties of [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium?
[6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium has a molecular weight of 382.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[cyclohexanecarbonyl(methyl)amino]-1,3-thiazol-4-yl]pyrimidin-4-yl]-(2,2-difluoroethyl)azanium is sourced from PubChem (CID 143467266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).