(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide

C23H30F2N6O2S — CID 134822007

IUPAC(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide
SMILESCC(=O)c1nc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)sc1-c1cncc(N)c1
InChIInChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1
InChIKeyOVBCFTIQGNIZAI-GOSISDBHSA-N
MW492.60 g/mol
LogP3.42
Rot. Bonds7

About (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide

(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide (PubChem CID 134822007) has the molecular formula C23H30F2N6O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide
PubChem CID134822007
Molecular FormulaC23H30F2N6O2S
Molecular Weight492.60 g/mol
Exact Mass492.21
IUPAC Name(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide
SMILESCC(=O)c1nc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)sc1-c1cncc(N)c1
InChIInChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1
InChIKeyOVBCFTIQGNIZAI-GOSISDBHSA-N
XLogP3.42
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide with MolForge

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Related Compounds

US10975068, Example 86
CID 132056801
2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
5-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 58548384
5-[(2-methylanilino)methyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 145489195
US10975068, Example 34
CID 132056778
US10975068, Example 47
CID 132056803
US10975068, Example 4
CID 132056805
US10975068, Example 33
CID 132056807
US10975068, Example 32
CID 132056876
US10975068, Example 108
CID 132056916
US10975068, Example 91
CID 132056941
US10975068, Example 241
CID 132056965

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide (CID 134822007) is (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide is CC(=O)c1nc(NC(=O)[C@H]2CNCCN2CCC2CCC(F)(F)CC2)sc1-c1cncc(N)c1.
What is the InChIKey of (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide?
The InChIKey is OVBCFTIQGNIZAI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30F2N6O2S/c1-14(32)19-20(16-10-17(26)12-28-11-16)34-22(29-19)30-21(33)18-13-27-7-9-31(18)8-4-15-2-5-23(24,25)6-3-15/h10-12,15,18,27H,2-9,13,26H2,1H3,(H,29,30,33)/t18-/m1/s1.
What are the key properties of (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide?
(2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-acetyl-5-(5-amino-3-pyridinyl)-1,3-thiazol-2-yl]-1-[2-(4,4-difluorocyclohexyl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 134822007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).