N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide

C11H15N5O4S — CID 174506426

IUPACN-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide
SMILESN/C(=N\CCCC(C=O)NC(=O)c1ccsc1)N[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4S/c12-11(15-16(19)20)13-4-1-2-9(6-17)14-10(18)8-3-5-21-7-8/h3,5-7,9H,1-2,4H2,(H,14,18)(H3,12,13,15)
InChIKeySBQMWZPZDACUAN-UHFFFAOYSA-N
MW313.34 g/mol
LogP-0.08
Rot. Bonds8

About N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide

N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide (PubChem CID 174506426) has the molecular formula C11H15N5O4S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide
PubChem CID174506426
Molecular FormulaC11H15N5O4S
Molecular Weight313.34 g/mol
Exact Mass313.08
IUPAC NameN-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide
SMILESN/C(=N\CCCC(C=O)NC(=O)c1ccsc1)N[N+](=O)[O-]
InChIInChI=1S/C11H15N5O4S/c12-11(15-16(19)20)13-4-1-2-9(6-17)14-10(18)8-3-5-21-7-8/h3,5-7,9H,1-2,4H2,(H,14,18)(H3,12,13,15)
InChIKeySBQMWZPZDACUAN-UHFFFAOYSA-N
XLogP-0.08
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate
CID 71614099
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-benzamidopentanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 11409285
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
2-(4-amino-5-anilinopentyl)-1-nitroguanidine
CID 23523613
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
CID 90887625
CID 90887625
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
CID 10836677

Frequently Asked Questions

What is the IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide?
The IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide (CID 174506426) is N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide is N/C(=N\CCCC(C=O)NC(=O)c1ccsc1)N[N+](=O)[O-].
What is the InChIKey of N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide?
The InChIKey is SBQMWZPZDACUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O4S/c12-11(15-16(19)20)13-4-1-2-9(6-17)14-10(18)8-3-5-21-7-8/h3,5-7,9H,1-2,4H2,(H,14,18)(H3,12,13,15).
What are the key properties of N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide?
N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide has a molecular weight of 313.34 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide is sourced from PubChem (CID 174506426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).