N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide

C17H27N3O2S — CID 813244

IUPACN-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyITGRZBUMADKQOS-CYBMUJFWSA-N
MW337.49 g/mol
LogP3.60
Rot. Bonds6

About N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide

N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 813244) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
PubChem CID813244
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC NameN-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
SMILESCC[C@@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1
InChIKeyITGRZBUMADKQOS-CYBMUJFWSA-N
XLogP3.60
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide (CID 813244) is N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide is CC[C@@H](C)N(CC(=O)Nc1nc(C)cs1)C(=O)C1CCCCC1.
What is the InChIKey of N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is ITGRZBUMADKQOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-4-13(3)20(16(22)14-8-6-5-7-9-14)10-15(21)19-17-18-12(2)11-23-17/h11,13-14H,4-10H2,1-3H3,(H,18,19,21)/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide?
N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 337.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 813244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).