2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide

C17H23N5O3S — CID 53199261

IUPAC2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NC(C)C)nc12
InChIInChI=1S/C17H23N5O3S/c1-10(2)5-7-20-15(24)14-12(6-8-26-14)22-16(20)19-21(17(22)25)9-13(23)18-11(3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,23)
InChIKeyZGVYKOVTHYVTRH-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.44
Rot. Bonds6

About 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide

2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide (PubChem CID 53199261) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
PubChem CID53199261
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide
SMILESCC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NC(C)C)nc12
InChIInChI=1S/C17H23N5O3S/c1-10(2)5-7-20-15(24)14-12(6-8-26-14)22-16(20)19-21(17(22)25)9-13(23)18-11(3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,23)
InChIKeyZGVYKOVTHYVTRH-UHFFFAOYSA-N
XLogP1.44
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-butan-2-yl]-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 95113563
N-(2-fluorophenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199278
N-(furan-2-ylmethyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199227
N-(4-butylphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199302
N-(3-chloro-4-methoxyphenyl)-2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199242
11-[(3-chlorophenyl)methyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074364
ethyl (3R)-1-[2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetyl]piperidine-3-carboxylate
CID 95113560
2-[8-(furan-2-ylmethyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylbutyl)acetamide
CID 53199588
2-[8-(2-methylpropyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 53199336
11-[2-(4-methylphenyl)-2-oxoethyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074704
N-tert-butyl-2-[7,12-dioxo-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]acetamide
CID 53199516
2-(8-butyl-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl)-N-(2-ethylphenyl)acetamide
CID 53199398

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide (CID 53199261) is 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide is CC(C)CCn1c(=O)c2sccc2n2c(=O)n(CC(=O)NC(C)C)nc12.
What is the InChIKey of 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide?
The InChIKey is ZGVYKOVTHYVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-10(2)5-7-20-15(24)14-12(6-8-26-14)22-16(20)19-21(17(22)25)9-13(23)18-11(3)4/h6,8,10-11H,5,7,9H2,1-4H3,(H,18,23).
What are the key properties of 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide?
2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide has a molecular weight of 377.47 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-methylbutyl)-7,12-dioxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-trien-11-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 53199261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).