N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide

C17H27N3O3S — CID 129344787

IUPACN-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide
SMILESCn1nc(C2CCCCC2)cc1NC(=O)C[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O3S/c1-20-16(11-15(19-20)14-7-3-2-4-8-14)18-17(21)10-13-6-5-9-24(22,23)12-13/h11,13-14H,2-10,12H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyRYZBZOAKRODNIH-CYBMUJFWSA-N
MW353.49 g/mol
LogP2.62
Rot. Bonds4

About N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide

N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide (PubChem CID 129344787) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide
PubChem CID129344787
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide
SMILESCn1nc(C2CCCCC2)cc1NC(=O)C[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O3S/c1-20-16(11-15(19-20)14-7-3-2-4-8-14)18-17(21)10-13-6-5-9-24(22,23)12-13/h11,13-14H,2-10,12H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyRYZBZOAKRODNIH-CYBMUJFWSA-N
XLogP2.62
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-phenylbutanamide
CID 51955986
2-cyclopent-2-en-1-yl-N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]acetamide
CID 71929855
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclohex-3-ene-1-carboxamide
CID 72000720
N-[3-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-methylbutanamide
CID 96196647
N-[3-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-methylpropanamide
CID 96508454
2-[(3R)-1,1-dioxothian-3-yl]-N-(3-ethyl-1-methylpyrazol-5-yl)acetamide
CID 164643105
N-[3-cyclopropyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-methylpropanamide
CID 71874061
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(2-fluorophenyl)propanamide
CID 55561140
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(3-fluorophenyl)propanamide
CID 60418846
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3-(4-fluorophenyl)propanamide
CID 133817563
2-(1,1-Dioxothiolan-3-yl)-1-[3-[5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 136760243
N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3-methyl-1H-pyrazol-5-yl]-3,3-diphenylpropanamide
CID 42888253

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide?
The IUPAC name of N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide (CID 129344787) is N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide.
What is the SMILES notation for N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide?
The canonical SMILES for N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide is Cn1nc(C2CCCCC2)cc1NC(=O)C[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide?
The InChIKey is RYZBZOAKRODNIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-20-16(11-15(19-20)14-7-3-2-4-8-14)18-17(21)10-13-6-5-9-24(22,23)12-13/h11,13-14H,2-10,12H2,1H3,(H,18,21)/t13-/m1/s1.
What are the key properties of N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide?
N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide has a molecular weight of 353.49 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexyl-1-methylpyrazol-5-yl)-2-[(3R)-1,1-dioxothian-3-yl]acetamide is sourced from PubChem (CID 129344787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).