(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C12H15ClN2O3S — CID 146091161

IUPAC(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-9-7-15(4-5-19(17,18)8-9)12(16)11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyKIAIFBCPNUCIGY-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.24
Rot. Bonds1

About (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 146091161) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID146091161
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(Cl)cn2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-9-7-15(4-5-19(17,18)8-9)12(16)11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyKIAIFBCPNUCIGY-UHFFFAOYSA-N
XLogP1.24
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(bromomethyl)pyrrolidin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 80668297
(5-chloro-2-pyridinyl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133132576
methyl (3S)-1-(5-chloropyridine-2-carbonyl)piperidine-3-carboxylate
CID 78994553
[3-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119594677
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-chloro-2-pyridinyl)methanone
CID 81098091
1-(5-chloropyridine-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038922
(5-chloro-2-pyridinyl)-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]methanone
CID 95217596
[3-(aminomethyl)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119464950
(5-chloro-2-pyridinyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727395
2-[(2R)-4-(5-chloropyridine-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515416
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-pyridinyl)methanone
CID 120818056
(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146124593

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 146091161) is (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1CN(C(=O)c2ccc(Cl)cn2)CCS(=O)(=O)C1.
What is the InChIKey of (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is KIAIFBCPNUCIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9-7-15(4-5-19(17,18)8-9)12(16)11-3-2-10(13)6-14-11/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 302.78 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 146091161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).