[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone

C18H27N3O4S — CID 137335965

IUPAC[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCCN(CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-17-16(4-2-7-19-17)18(22)21-9-3-8-20(11-12-21)10-5-15-6-13-26(23,24)14-15/h2,4,7,15H,3,5-6,8-14H2,1H3
InChIKeyKIKQPKGGOZDZQF-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.06
Rot. Bonds5

About [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone

[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone (PubChem CID 137335965) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone
PubChem CID137335965
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone
SMILESCOc1ncccc1C(=O)N1CCCN(CCC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C18H27N3O4S/c1-25-17-16(4-2-7-19-17)18(22)21-9-3-8-20(11-12-21)10-5-15-6-13-26(23,24)14-15/h2,4,7,15H,3,5-6,8-14H2,1H3
InChIKeyKIKQPKGGOZDZQF-UHFFFAOYSA-N
XLogP1.06
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone with MolForge

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Related Compounds

2-[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 39488062
(2-methoxy-3-pyridinyl)-(4-methylpiperidin-1-yl)methanone
CID 110849089
[3-(bromomethyl)piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 80660116
(2-methoxy-3-pyridinyl)-[4-[(3-methylsulfanylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 138382501
[4-(azetidin-3-yl)piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 66201560
(2-methoxy-3-pyridinyl)-[4-(1-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl)piperidin-1-yl]methanone
CID 119103125
[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95325642
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114801254
(2-methoxy-3-pyridinyl)-[4-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110090461
(2-methoxy-3-pyridinyl)-[(3R)-3-(quinolin-5-ylmethyl)piperidin-1-yl]methanone
CID 124982563
4-(2-methoxypyridine-3-carbonyl)piperazine-1-sulfonamide
CID 62876001
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The IUPAC name of [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone (CID 137335965) is [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone is COc1ncccc1C(=O)N1CCCN(CCC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone?
The InChIKey is KIKQPKGGOZDZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-25-17-16(4-2-7-19-17)18(22)21-9-3-8-20(11-12-21)10-5-15-6-13-26(23,24)14-15/h2,4,7,15H,3,5-6,8-14H2,1H3.
What are the key properties of [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone?
[4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone has a molecular weight of 381.50 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,1-dioxothiolan-3-yl)ethyl]-1,4-diazepan-1-yl]-(2-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 137335965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).