(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

C14H20N6O3 — CID 125173787

IUPAC(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)n[nH]1
InChIInChI=1S/C14H20N6O3/c1-8-15-12(19-18-8)9-4-6-20(7-5-9)13(22)10-2-3-11(21)17-14(23)16-10/h9-10H,2-7H2,1H3,(H,15,18,19)(H2,16,17,21,23)/t10-/m0/s1
InChIKeyBQWUKEZJJRNUHT-JTQLQIEISA-N
MW320.35 g/mol
LogP-0.19
Rot. Bonds2

About (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione

(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione (PubChem CID 125173787) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
PubChem CID125173787
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
SMILESCc1nc(C2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)n[nH]1
InChIInChI=1S/C14H20N6O3/c1-8-15-12(19-18-8)9-4-6-20(7-5-9)13(22)10-2-3-11(21)17-14(23)16-10/h9-10H,2-7H2,1H3,(H,15,18,19)(H2,16,17,21,23)/t10-/m0/s1
InChIKeyBQWUKEZJJRNUHT-JTQLQIEISA-N
XLogP-0.19
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione with MolForge

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Related Compounds

(7S)-7-[4-(1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione
CID 126430247
(1-hydroxycyclopentyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 111565424
4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 155504376
(7R)-7-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1,3-diazepane-2,4-dione
CID 99934357
(3-chloro-4-pyridinyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118790896
5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110689654
3-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 118771981
(4-methyl-2-phenylpyrimidin-5-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 119070432
N-(5-cyclopropyl-1,3-thiazol-2-yl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 154868509
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 77097569
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 119070491
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340316

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione?
The IUPAC name of (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione (CID 125173787) is (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione.
What is the SMILES notation for (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione?
The canonical SMILES for (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione is Cc1nc(C2CCN(C(=O)[C@@H]3CCC(=O)NC(=O)N3)CC2)n[nH]1.
What is the InChIKey of (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione?
The InChIKey is BQWUKEZJJRNUHT-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N6O3/c1-8-15-12(19-18-8)9-4-6-20(7-5-9)13(22)10-2-3-11(21)17-14(23)16-10/h9-10H,2-7H2,1H3,(H,15,18,19)(H2,16,17,21,23)/t10-/m0/s1.
What are the key properties of (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione?
(7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione has a molecular weight of 320.35 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-diazepane-2,4-dione is sourced from PubChem (CID 125173787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).