1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide

C15H23N3O2S — CID 76921031

IUPAC1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
SMILESCC(C)N(Cc1cccs1)C(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18(10-12-6-5-9-21-12)14(19)15(13(16)17-20)7-3-4-8-15/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyDIPKXUCZZUWJOW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.79
Rot. Bonds5

About 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 76921031) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
PubChem CID76921031
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
SMILESCC(C)N(Cc1cccs1)C(=O)C1(C(N)=NO)CCCC1
InChIInChI=1S/C15H23N3O2S/c1-11(2)18(10-12-6-5-9-21-12)14(19)15(13(16)17-20)7-3-4-8-15/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3,(H2,16,17)
InChIKeyDIPKXUCZZUWJOW-UHFFFAOYSA-N
XLogP2.79
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 76921309
4-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)oxane-4-carboxamide
CID 115294700
3-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 63135259
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 76921426
N-propan-2-yl-2-propyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 106974977
N-propan-2-yl-N-(thiophen-2-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63709337
2-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975012
2,2-dimethyl-3-[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 64835236
2-amino-N-propan-2-yl-N-(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119289696
2-chloro-N-propan-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39248066
1,1-dimethyl-3-propan-2-yl-3-(thiophen-2-ylmethyl)urea
CID 115591362

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide (CID 76921031) is 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide is CC(C)N(Cc1cccs1)C(=O)C1(C(N)=NO)CCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide?
The InChIKey is DIPKXUCZZUWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(2)18(10-12-6-5-9-21-12)14(19)15(13(16)17-20)7-3-4-8-15/h5-6,9,11,20H,3-4,7-8,10H2,1-2H3,(H2,16,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 76921031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).