2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone

C19H22N6O2S — CID 134713860

IUPAC2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)c(C(=O)N2CCCN(C(=O)c3ccc4n[nH]nc4c3)CC2)s1
InChIInChI=1S/C19H22N6O2S/c1-3-16-20-12(2)17(28-16)19(27)25-8-4-7-24(9-10-25)18(26)13-5-6-14-15(11-13)22-23-21-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22,23)
InChIKeyPNJICQXEFHXBHN-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.27
Rot. Bonds3

About 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone

2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 134713860) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID134713860
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCc1nc(C)c(C(=O)N2CCCN(C(=O)c3ccc4n[nH]nc4c3)CC2)s1
InChIInChI=1S/C19H22N6O2S/c1-3-16-20-12(2)17(28-16)19(27)25-8-4-7-24(9-10-25)18(26)13-5-6-14-15(11-13)22-23-21-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22,23)
InChIKeyPNJICQXEFHXBHN-UHFFFAOYSA-N
XLogP2.27
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone (CID 134713860) is 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone is CCc1nc(C)c(C(=O)N2CCCN(C(=O)c3ccc4n[nH]nc4c3)CC2)s1.
What is the InChIKey of 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is PNJICQXEFHXBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-3-16-20-12(2)17(28-16)19(27)25-8-4-7-24(9-10-25)18(26)13-5-6-14-15(11-13)22-23-21-14/h5-6,11H,3-4,7-10H2,1-2H3,(H,21,22,23).
What are the key properties of 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone?
2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[4-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 134713860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).