N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide

C14H21N3O2S — CID 76924821

IUPACN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide
SMILESCCCC(C(=O)N(Cc1ccsc1)C1CC1)C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-2-3-12(13(15)16-19)14(18)17(11-4-5-11)8-10-6-7-20-9-10/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,15,16)
InChIKeyWKIVFQFBYHSXSE-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.40
Rot. Bonds7

About N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide

N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide (PubChem CID 76924821) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide
PubChem CID76924821
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide
SMILESCCCC(C(=O)N(Cc1ccsc1)C1CC1)C(N)=NO
InChIInChI=1S/C14H21N3O2S/c1-2-3-12(13(15)16-19)14(18)17(11-4-5-11)8-10-6-7-20-9-10/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,15,16)
InChIKeyWKIVFQFBYHSXSE-UHFFFAOYSA-N
XLogP2.40
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.40
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

2-amino-N-cyclopropyl-N-(thiophen-3-ylmethyl)propanamide
CID 61166609
(2S)-2-amino-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)butanamide
CID 61168167
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)pentanamide
CID 76923868
(2R)-2-amino-N-cyclopropyl-2-phenyl-N-(thiophen-3-ylmethyl)acetamide
CID 61168373
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 76921336
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
2-chloro-N-cyclopropyl-2-phenyl-N-(thiophen-3-ylmethyl)acetamide
CID 61167971
2-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]sulfanylacetamide
CID 60598427
N-cyclopropyl-2,2,2-trifluoro-N-(thiophen-3-ylmethyl)acetamide
CID 62728427
(1R,5S)-N-cyclopropyl-N-(thiophen-3-ylmethyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 95788460
2-[cyclopropyl(thiophen-3-ylmethyl)amino]acetamide
CID 47288219
(2S)-2-[[cyclopropyl(thiophen-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 78971232

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide?
The IUPAC name of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide (CID 76924821) is N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide.
What is the SMILES notation for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide?
The canonical SMILES for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide is CCCC(C(=O)N(Cc1ccsc1)C1CC1)C(N)=NO.
What is the InChIKey of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide?
The InChIKey is WKIVFQFBYHSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-12(13(15)16-19)14(18)17(11-4-5-11)8-10-6-7-20-9-10/h6-7,9,11-12,19H,2-5,8H2,1H3,(H2,15,16).
What are the key properties of N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide?
N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide has a molecular weight of 295.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(N'-hydroxycarbamimidoyl)-N-(thiophen-3-ylmethyl)pentanamide is sourced from PubChem (CID 76924821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).