N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

C18H20N2O3S — CID 2964536

IUPACN-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCC(C(=O)NC1CCCC1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H20N2O3S/c1-12(18(21)19-14-8-2-3-9-14)20-15-10-4-6-13-7-5-11-16(17(13)15)24(20,22)23/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyYYLZXQPQTAJBDM-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.80
Rot. Bonds3

About N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide

N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (PubChem CID 2964536) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
PubChem CID2964536
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide
SMILESCC(C(=O)NC1CCCC1)N1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H20N2O3S/c1-12(18(21)19-14-8-2-3-9-14)20-15-10-4-6-13-7-5-11-16(17(13)15)24(20,22)23/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyYYLZXQPQTAJBDM-UHFFFAOYSA-N
XLogP2.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The IUPAC name of N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide (CID 2964536) is N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide.
What is the SMILES notation for N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The canonical SMILES for N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is CC(C(=O)NC1CCCC1)N1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
The InChIKey is YYLZXQPQTAJBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(18(21)19-14-8-2-3-9-14)20-15-10-4-6-13-7-5-11-16(17(13)15)24(20,22)23/h4-7,10-12,14H,2-3,8-9H2,1H3,(H,19,21).
What are the key properties of N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide?
N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propanamide is sourced from PubChem (CID 2964536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).