N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

C21H20N6O2S — CID 71508673

IUPACN-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H20N6O2S/c28-20(22-19-16-9-4-5-10-17(16)29-24-19)26-11-6-12-27(14-13-26)21-23-18(25-30-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,22,24,28)
InChIKeyMQDPEPZXWZYTOC-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.09
Rot. Bonds3

About N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (PubChem CID 71508673) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
PubChem CID71508673
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1noc2ccccc12)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIInChI=1S/C21H20N6O2S/c28-20(22-19-16-9-4-5-10-17(16)29-24-19)26-11-6-12-27(14-13-26)21-23-18(25-30-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,22,24,28)
InChIKeyMQDPEPZXWZYTOC-UHFFFAOYSA-N
XLogP4.09
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,2-benzoxazol-3-yl)-4-(3-pyridin-3-yl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68780290
2-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]benzoic acid
CID 69297209
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11552354
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-quinolin-2-ylpiperazine-1-carboxamide
CID 68777281
4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 15979119
4-N-(1,2-benzoxazol-3-yl)-1-N-benzylpiperazine-1,4-dicarboxamide
CID 68777853
N-(1,2-benzoxazol-3-yl)piperazine-1-carboxamide
CID 68724237
3-[[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 68779057
N-[3-(hydroxymethyl)phenyl]-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
CID 68778002
N-(1,2-benzoxazol-3-yl)-4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 68779114
benzyl 4-(1,2-benzoxazol-3-ylcarbamoyl)piperazine-1-carboxylate
CID 68780053
4-[3-(furan-2-yl)-1,2,4-thiadiazol-5-yl]-N-phenylpiperazine-1-carboxamide
CID 15979377

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide (CID 71508673) is N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is O=C(Nc1noc2ccccc12)N1CCCN(c2nc(-c3ccccc3)ns2)CC1.
What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is MQDPEPZXWZYTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-20(22-19-16-9-4-5-10-17(16)29-24-19)26-11-6-12-27(14-13-26)21-23-18(25-30-21)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2,(H,22,24,28).
What are the key properties of N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide?
N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 420.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzoxazol-3-yl)-4-(3-phenyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 71508673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).