N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide

C12H18ClN3O3S — CID 4690347

IUPACN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1
InChIInChI=1S/C12H18ClN3O3S/c1-20-7-10(17)14-8-2-4-15-9(6-8)11(18)16(5-3-13)12(15)19/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyFNLOZRLFDAJTBH-UHFFFAOYSA-N
MW319.81 g/mol
LogP0.50
Rot. Bonds5

About N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide

N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide (PubChem CID 4690347) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
PubChem CID4690347
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC NameN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1
InChIInChI=1S/C12H18ClN3O3S/c1-20-7-10(17)14-8-2-4-15-9(6-8)11(18)16(5-3-13)12(15)19/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyFNLOZRLFDAJTBH-UHFFFAOYSA-N
XLogP0.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl)-2-methylsulfanylacetamide
CID 3512028
1-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 3785445
N-[(7S,8aS)-1,3-dioxo-2-prop-2-enyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide
CID 7050290
1-[(7S,8aS)-2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-3-propan-2-ylurea
CID 40467510

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide (CID 4690347) is N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide is CSCC(=O)NC1CCN2C(=O)N(CCCl)C(=O)C2C1.
What is the InChIKey of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
The InChIKey is FNLOZRLFDAJTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-20-7-10(17)14-8-2-4-15-9(6-8)11(18)16(5-3-13)12(15)19/h8-9H,2-7H2,1H3,(H,14,17).
What are the key properties of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide?
N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide has a molecular weight of 319.81 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 4690347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).