1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide

C12H18N4O2S — CID 77045292

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCCC1)c1nccs1
InChIInChI=1S/C12H18N4O2S/c1-8(9-14-6-7-19-9)15-11(17)12(10(13)16-18)4-2-3-5-12/h6-8,18H,2-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyNBFNJDAIJVWSTH-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.63
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 77045292) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID77045292
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=NO)CCCC1)c1nccs1
InChIInChI=1S/C12H18N4O2S/c1-8(9-14-6-7-19-9)15-11(17)12(10(13)16-18)4-2-3-5-12/h6-8,18H,2-5H2,1H3,(H2,13,16)(H,15,17)
InChIKeyNBFNJDAIJVWSTH-UHFFFAOYSA-N
XLogP1.63
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 80597057
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 80593805
1-[[1-(dimethylamino)cyclohexyl]methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 95758195
N-[1-(2-chlorophenyl)ethyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921408
1-[(1-ethylcyclobutyl)methyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 96535038
6-amino-7,7-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-2-oxabicyclo[3.2.0]heptane-6-carboxamide
CID 114946165
1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
4-(N'-hydroxycarbamimidoyl)-N-(1-pyridin-2-ylethyl)oxane-4-carboxamide
CID 76919981
2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 63613076
2-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 144903789
1-(N'-hydroxycarbamimidoyl)-N-[1-(1H-pyrazol-4-yl)ethyl]cyclopropane-1-carboxamide
CID 114159621
4-cyano-N-[1-(1,3-thiazol-2-yl)ethyl]oxane-4-carboxamide
CID 63903829

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide (CID 77045292) is 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide is CC(NC(=O)C1(C(N)=NO)CCCC1)c1nccs1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is NBFNJDAIJVWSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c1-8(9-14-6-7-19-9)15-11(17)12(10(13)16-18)4-2-3-5-12/h6-8,18H,2-5H2,1H3,(H2,13,16)(H,15,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 77045292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).