(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide

C16H20N6O3 — CID 125002621

IUPAC(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C16H20N6O3/c1-10(23)21-5-6-22(9-12(8-21)15(24)17-2)16(25)11-3-4-13-14(7-11)19-20-18-13/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,24)(H,18,19,20)/t12-/m0/s1
InChIKeySLRJHXZTPKPQMM-LBPRGKRZSA-N
MW344.38 g/mol
LogP-0.38
Rot. Bonds2

About (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide

(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide (PubChem CID 125002621) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound Name(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
PubChem CID125002621
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
SMILESCNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccc3n[nH]nc3c2)C1
InChIInChI=1S/C16H20N6O3/c1-10(23)21-5-6-22(9-12(8-21)15(24)17-2)16(25)11-3-4-13-14(7-11)19-20-18-13/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,24)(H,18,19,20)/t12-/m0/s1
InChIKeySLRJHXZTPKPQMM-LBPRGKRZSA-N
XLogP-0.38
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-1-acetyl-N-methyl-4-(thiophene-3-carbonyl)-1,4-diazepane-6-carboxamide
CID 124951956
(6R)-N,1-dimethyl-4-(2-methyl-3H-benzimidazole-5-carbonyl)-1,4-diazepane-6-carboxamide
CID 125011280
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
(6S)-1-acetyl-N-methyl-4-(5-methylpyrazine-2-carbonyl)-1,4-diazepane-6-carboxamide
CID 124945127
N-methyl-1-(1-methylbenzotriazole-5-carbonyl)azetidine-3-carboxamide
CID 136532075
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
1-(3,4-dihydroxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 103956056
[1-(2H-benzotriazole-5-carbonyl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanone
CID 70742832
2H-benzotriazol-5-yl-[(2R)-2-(4-methylpentyl)morpholin-4-yl]methanone
CID 42519260

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide?
The IUPAC name of (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide (CID 125002621) is (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide?
The canonical SMILES for (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide is CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccc3n[nH]nc3c2)C1.
What is the InChIKey of (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide?
The InChIKey is SLRJHXZTPKPQMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10(23)21-5-6-22(9-12(8-21)15(24)17-2)16(25)11-3-4-13-14(7-11)19-20-18-13/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,17,24)(H,18,19,20)/t12-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide?
(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide has a molecular weight of 344.38 g/mol, XLogP of -0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 125002621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).