N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C28H31N7O3 — CID 172894668

IUPACN-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4n(n3)CCCN(C(=O)c3cccc(N5CCN(C)CC5)c3)C4)ccc2o1
InChIInChI=1S/C28H31N7O3/c1-19-29-24-16-21(7-8-26(24)38-19)30-27(36)25-17-23-18-34(9-4-10-35(23)31-25)28(37)20-5-3-6-22(15-20)33-13-11-32(2)12-14-33/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,30,36)
InChIKeyBKLFNQSMYLHNHY-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.38
Rot. Bonds4

About N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 172894668) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
PubChem CID172894668
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC NameN-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
SMILESCc1nc2cc(NC(=O)c3cc4n(n3)CCCN(C(=O)c3cccc(N5CCN(C)CC5)c3)C4)ccc2o1
InChIInChI=1S/C28H31N7O3/c1-19-29-24-16-21(7-8-26(24)38-19)30-27(36)25-17-23-18-34(9-4-10-35(23)31-25)28(37)20-5-3-6-22(15-20)33-13-11-32(2)12-14-33/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,30,36)
InChIKeyBKLFNQSMYLHNHY-UHFFFAOYSA-N
XLogP3.38
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 91793840
1-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-6-oxopyridazine-3-carboxamide
CID 17398568
5-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenyltriazole-4-carboxamide
CID 9490444
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 9490505
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109094899
N-phenyl-5-(1H-pyrrole-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 50978426
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387944
N-(2-methyl-1,3-benzoxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 34303593
N-hydroxy-5-(3-methyl-1-benzofuran-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 58465633
[2-[(1R)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 99974195
2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706467
N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706444

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The IUPAC name of N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 172894668) is N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is Cc1nc2cc(NC(=O)c3cc4n(n3)CCCN(C(=O)c3cccc(N5CCN(C)CC5)c3)C4)ccc2o1.
What is the InChIKey of N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
The InChIKey is BKLFNQSMYLHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-19-29-24-16-21(7-8-26(24)38-19)30-27(36)25-17-23-18-34(9-4-10-35(23)31-25)28(37)20-5-3-6-22(15-20)33-13-11-32(2)12-14-33/h3,5-8,15-17H,4,9-14,18H2,1-2H3,(H,30,36).
What are the key properties of N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?
N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzoxazol-5-yl)-5-[3-(4-methylpiperazin-1-yl)benzoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 172894668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).