N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide

C18H19N5O2S — CID 55732338

IUPACN-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H19N5O2S/c24-17(4-1-9-20-18(25)16-3-2-10-26-16)21-11-14-5-7-15(8-6-14)23-13-19-12-22-23/h2-3,5-8,10,12-13H,1,4,9,11H2,(H,20,25)(H,21,24)
InChIKeyYIUTVLHCTMAWRK-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.16
Rot. Bonds8

About N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide

N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide (PubChem CID 55732338) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide
PubChem CID55732338
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC NameN-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H19N5O2S/c24-17(4-1-9-20-18(25)16-3-2-10-26-16)21-11-14-5-7-15(8-6-14)23-13-19-12-22-23/h2-3,5-8,10,12-13H,1,4,9,11H2,(H,20,25)(H,21,24)
InChIKeyYIUTVLHCTMAWRK-UHFFFAOYSA-N
XLogP2.16
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide;hydrochloride
CID 119295872
7-amino-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]heptanamide
CID 119866354
N-[4-oxo-4-[(2-pyrazol-1-yl-3-pyridinyl)amino]butyl]thiophene-2-carboxamide
CID 30885035
N-[2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 9471010
2-phenylsulfanyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 167764922
3-(4-chlorophenyl)sulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55795719
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
3,5-dichloro-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridine-4-carboxamide
CID 167814570
N-[4-[2-(diethylamino)ethylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 78793932
N-[(4-pyrrol-1-ylphenyl)methyl]thiophene-2-carboxamide
CID 4919616
N-[3-[[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 37121591
N-[4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 27865916

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide (CID 55732338) is N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide is O=C(CCCNC(=O)c1cccs1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide?
The InChIKey is YIUTVLHCTMAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c24-17(4-1-9-20-18(25)16-3-2-10-26-16)21-11-14-5-7-15(8-6-14)23-13-19-12-22-23/h2-3,5-8,10,12-13H,1,4,9,11H2,(H,20,25)(H,21,24).
What are the key properties of N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide?
N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]butyl]thiophene-2-carboxamide is sourced from PubChem (CID 55732338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).