N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide

C23H19N5O2S — CID 57217133

IUPACN-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1
InChIInChI=1S/C23H19N5O2S/c1-15-11-13-31-21(15)22(29)25-17-8-6-16(7-9-17)23(30)27-12-10-20-26-24-14-28(20)19-5-3-2-4-18(19)27/h2-9,11,13-14H,10,12H2,1H3,(H,25,29)
InChIKeyVLMHSEKTNHXCOP-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.09
Rot. Bonds3

About N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide

N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 57217133) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID57217133
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1
InChIInChI=1S/C23H19N5O2S/c1-15-11-13-31-21(15)22(29)25-17-8-6-16(7-9-17)23(30)27-12-10-20-26-24-14-28(20)19-5-3-2-4-18(19)27/h2-9,11,13-14H,10,12H2,1H3,(H,25,29)
InChIKeyVLMHSEKTNHXCOP-UHFFFAOYSA-N
XLogP4.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
CID 56988406
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 15340667
N-(4-hydroxyphenyl)-3-methylthiophene-2-carboxamide
CID 28739515
N-(4-acetamidophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049557
N-(4-iodophenyl)-3-methylthiophene-2-carboxamide
CID 7927248
N-(4-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 26087540
3-methyl-N-pyridin-4-ylthiophene-2-carboxamide
CID 30388319
[2-[(3-methylthiophene-2-carbonyl)amino]phenyl]boronic acid
CID 58689740
3-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 35728610
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
CID 57071075
4-phenyl-N-[4-(5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 139710002

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide (CID 57217133) is N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(C(=O)N2CCc3nncn3-c3ccccc32)cc1.
What is the InChIKey of N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is VLMHSEKTNHXCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-15-11-13-31-21(15)22(29)25-17-8-6-16(7-9-17)23(30)27-12-10-20-26-24-14-28(20)19-5-3-2-4-18(19)27/h2-9,11,13-14H,10,12H2,1H3,(H,25,29).
What are the key properties of N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 429.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 57217133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).