N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide

C19H20N6O2S — CID 17496031

IUPACN-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C19H20N6O2S/c26-17(5-2-9-20-19(27)14-8-10-28-12-14)21-15-4-1-3-13(11-15)18-22-23-24-25(18)16-6-7-16/h1,3-4,8,10-12,16H,2,5-7,9H2,(H,20,27)(H,21,26)
InChIKeyAOLNEEPPDDEXRZ-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.89
Rot. Bonds8

About N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 17496031) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
PubChem CID17496031
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)Nc1cccc(-c2nnnn2C2CC2)c1
InChIInChI=1S/C19H20N6O2S/c26-17(5-2-9-20-19(27)14-8-10-28-12-14)21-15-4-1-3-13(11-15)18-22-23-24-25(18)16-6-7-16/h1,3-4,8,10-12,16H,2,5-7,9H2,(H,20,27)(H,21,26)
InChIKeyAOLNEEPPDDEXRZ-UHFFFAOYSA-N
XLogP2.89
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1-methyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 26124033
4-chloro-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]butanamide
CID 63309384
3-[3-(1-cyclopropyltetrazol-5-yl)anilino]-3-oxopropanoic acid
CID 62232063
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-methylpentanamide
CID 30047811
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-phenylsulfanylbutanamide
CID 24590710
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 41293386
2-amino-N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]acetamide;hydrochloride
CID 119276593
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(4-ethoxyphenoxy)butanamide
CID 24590707
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 41181805
N-[4-[3-(cyclopropylmethoxymethyl)anilino]-4-oxobutyl]thiophene-3-carboxamide
CID 48584653
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)butanamide
CID 55505872
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 41181268

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide (CID 17496031) is N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)Nc1cccc(-c2nnnn2C2CC2)c1.
What is the InChIKey of N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is AOLNEEPPDDEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c26-17(5-2-9-20-19(27)14-8-10-28-12-14)21-15-4-1-3-13(11-15)18-22-23-24-25(18)16-6-7-16/h1,3-4,8,10-12,16H,2,5-7,9H2,(H,20,27)(H,21,26).
What are the key properties of N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide?
N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 396.48 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-cyclopropyltetrazol-5-yl)anilino]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 17496031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).