N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

C14H21N3O2S — CID 135999137

IUPACN-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(C)CCNC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H21N3O2S/c1-9(2)6-7-15-12(18)8-20-14-16-11-5-3-4-10(11)13(19)17-14/h9H,3-8H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyIIXDOUDNBNYPFP-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.51
Rot. Bonds6

About N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135999137) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135999137
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC NameN-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCC(C)CCNC(=O)CSc1nc2c(c(=O)[nH]1)CCC2
InChIInChI=1S/C14H21N3O2S/c1-9(2)6-7-15-12(18)8-20-14-16-11-5-3-4-10(11)13(19)17-14/h9H,3-8H2,1-2H3,(H,15,18)(H,16,17,19)
InChIKeyIIXDOUDNBNYPFP-UHFFFAOYSA-N
XLogP1.51
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide (CID 135999137) is N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is CC(C)CCNC(=O)CSc1nc2c(c(=O)[nH]1)CCC2.
What is the InChIKey of N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is IIXDOUDNBNYPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9(2)6-7-15-12(18)8-20-14-16-11-5-3-4-10(11)13(19)17-14/h9H,3-8H2,1-2H3,(H,15,18)(H,16,17,19).
What are the key properties of N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 295.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135999137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).