6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C19H21ClN6O4 — CID 97080737

IUPAC6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H21ClN6O4/c1-10(2)6-13(19-24-17(26-30-19)16-21-9-22-25-16)23-18(27)11-7-12(20)15-14(8-11)28-4-3-5-29-15/h7-10,13H,3-6H2,1-2H3,(H,23,27)(H,21,22,25)/t13-/m0/s1
InChIKeyFGUMSKNDUKTZNQ-ZDUSSCGKSA-N
MW432.87 g/mol
LogP3.19
Rot. Bonds6

About 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 97080737) has the molecular formula C19H21ClN6O4 and a molecular weight of 432.87 g/mol. Its IUPAC name is 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID97080737
Molecular FormulaC19H21ClN6O4
Molecular Weight432.87 g/mol
Exact Mass432.13
IUPAC Name6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C19H21ClN6O4/c1-10(2)6-13(19-24-17(26-30-19)16-21-9-22-25-16)23-18(27)11-7-12(20)15-14(8-11)28-4-3-5-29-15/h7-10,13H,3-6H2,1-2H3,(H,23,27)(H,21,22,25)/t13-/m0/s1
InChIKeyFGUMSKNDUKTZNQ-ZDUSSCGKSA-N
XLogP3.19
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-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-chloro-5-methylsulfanyl-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzamide
CID 97241337
6-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49179356
1-methyl-N-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]benzotriazole-5-carboxamide
CID 75388189
6-chloro-N-[2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51126130
1-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-phenylurea
CID 97334991
1-(3,5-dimethoxyphenyl)-3-[3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]urea
CID 75453171
3,7-dimethyl-N-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-1-benzofuran-2-carboxamide
CID 97072599
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
1-[(1R)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3-(pyridin-3-ylmethyl)urea
CID 97257475
6-chloro-N-[1-(2-methylpropyl)imidazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 49265755

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 97080737) is 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is CC(C)C[C@H](NC(=O)c1cc(Cl)c2c(c1)OCCCO2)c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is FGUMSKNDUKTZNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN6O4/c1-10(2)6-13(19-24-17(26-30-19)16-21-9-22-25-16)23-18(27)11-7-12(20)15-14(8-11)28-4-3-5-29-15/h7-10,13H,3-6H2,1-2H3,(H,23,27)(H,21,22,25)/t13-/m0/s1.
What are the key properties of 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 432.87 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S)-3-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]butyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 97080737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).