N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C15H18N4O2S — CID 145039805

IUPACN-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNCCNSc1cccc(NC(=O)c2cc(C3CC3)on2)c1
InChIInChI=1S/C15H18N4O2S/c16-6-7-17-22-12-3-1-2-11(8-12)18-15(20)13-9-14(21-19-13)10-4-5-10/h1-3,8-10,17H,4-7,16H2,(H,18,20)
InChIKeyOHIKMYFHSQPXDZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.36
Rot. Bonds7

About N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 145039805) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID145039805
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESNCCNSc1cccc(NC(=O)c2cc(C3CC3)on2)c1
InChIInChI=1S/C15H18N4O2S/c16-6-7-17-22-12-3-1-2-11(8-12)18-15(20)13-9-14(21-19-13)10-4-5-10/h1-3,8-10,17H,4-7,16H2,(H,18,20)
InChIKeyOHIKMYFHSQPXDZ-UHFFFAOYSA-N
XLogP2.36
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-aminopropylsulfamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188238
N-[4-(3-aminopropylcarbamoyl)-3-bromophenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 130188260
5-cyclopropyl-N-(3-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 31810077
4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791445
N-[(3-carbamoylphenyl)methyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 33097528
N-(3-chloro-2-methylphenyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 5308825
5-cyclopropyl-N-(1-ethyl-6-oxo-3-pyridinyl)-1,2-oxazole-3-carboxamide
CID 146323310
N-[3-bromo-4-(cyclohexylcarbamoyl)phenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 159575423
5-cyclopropyl-N-[3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl]-1,2-oxazole-3-carboxamide
CID 122285841
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 121030027
N-(2-chloroprop-2-enyl)-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 115636972
N-[6-(2-aminoanilino)-6-oxohexyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 45137892

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 145039805) is N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is NCCNSc1cccc(NC(=O)c2cc(C3CC3)on2)c1.
What is the InChIKey of N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is OHIKMYFHSQPXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c16-6-7-17-22-12-3-1-2-11(8-12)18-15(20)13-9-14(21-19-13)10-4-5-10/h1-3,8-10,17H,4-7,16H2,(H,18,20).
What are the key properties of N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethylamino)sulfanylphenyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 145039805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).