N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide

C16H26N4O2S — CID 87240993

IUPACN-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
SMILESCCn1cc(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)cn1
InChIInChI=1S/C16H26N4O2S/c1-4-20-10-12(9-17-20)18-15(22)16(7-5-6-8-16)19-14(21)13(23)11(2)3/h9-11,13,23H,4-8H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyMRUVYEZJJFAOLK-ZDUSSCGKSA-N
MW338.48 g/mol
LogP2.22
Rot. Bonds6

About N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide

N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 87240993) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
PubChem CID87240993
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC NameN-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide
SMILESCCn1cc(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)cn1
InChIInChI=1S/C16H26N4O2S/c1-4-20-10-12(9-17-20)18-15(22)16(7-5-6-8-16)19-14(21)13(23)11(2)3/h9-11,13,23H,4-8H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
InChIKeyMRUVYEZJJFAOLK-ZDUSSCGKSA-N
XLogP2.22
TPSA76.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
CID 51078639
1-[1-(tert-butylamino)-1-oxopropan-2-yl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 51098378
1-[2-(cyclopentylamino)-2-oxoethyl]-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 53574326
N-(1-ethylpyrazol-4-yl)-1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 53602398
1-{[2-(1H-pyrazol-1-yl)butanoyl]amino}cyclopentanecarboxamide
CID 72860904
N-(1-cyclopentylpyrazol-4-yl)-3-sulfanylpropanamide
CID 177680668
2-acetamido-2-cyclopentyl-N-(1-methylpyrazol-4-yl)acetamide
CID 45817623
4-methyl-N-[2-[methyl-(1-methylpyrazol-4-yl)amino]-2-oxoethyl]pentanamide
CID 71986184
tert-butyl N-[1-[(1-ethylpyrazol-4-yl)carbamoyl]cyclopentyl]carbamate
CID 72024497
1-acetamido-N-(1-ethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 75416559
trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide
CID 164630044
(1S)-3,3-difluoro-N-(1-methylpyrazol-4-yl)cyclopentane-1-carboxamide
CID 164637617

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide (CID 87240993) is N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide is CCn1cc(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is MRUVYEZJJFAOLK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-20-10-12(9-17-20)18-15(22)16(7-5-6-8-16)19-14(21)13(23)11(2)3/h9-11,13,23H,4-8H2,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1.
What are the key properties of N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide?
N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 87240993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).