2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide

C21H30N6O2S — CID 75189548

IUPAC2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)C2CCCNC2NC1=S)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N6O2S/c28-18(15-27-20(29)17-7-4-8-23-19(17)24-21(27)30)22-9-10-25-11-13-26(14-12-25)16-5-2-1-3-6-16/h1-3,5-6,17,19,23H,4,7-15H2,(H,22,28)(H,24,30)
InChIKeyVEAHZIGSPZNHCY-UHFFFAOYSA-N
MW430.58 g/mol
LogP-0.03
Rot. Bonds6

About 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide

2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide (PubChem CID 75189548) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
PubChem CID75189548
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
SMILESO=C(CN1C(=O)C2CCCNC2NC1=S)NCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N6O2S/c28-18(15-27-20(29)17-7-4-8-23-19(17)24-21(27)30)22-9-10-25-11-13-26(14-12-25)16-5-2-1-3-6-16/h1-3,5-6,17,19,23H,4,7-15H2,(H,22,28)(H,24,30)
InChIKeyVEAHZIGSPZNHCY-UHFFFAOYSA-N
XLogP-0.03
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]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 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide (CID 75189548) is 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide is O=C(CN1C(=O)C2CCCNC2NC1=S)NCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
The InChIKey is VEAHZIGSPZNHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c28-18(15-27-20(29)17-7-4-8-23-19(17)24-21(27)30)22-9-10-25-11-13-26(14-12-25)16-5-2-1-3-6-16/h1-3,5-6,17,19,23H,4,7-15H2,(H,22,28)(H,24,30).
What are the key properties of 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide?
2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide has a molecular weight of 430.58 g/mol, XLogP of -0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-pyrido[2,3-d]pyrimidin-3-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide is sourced from PubChem (CID 75189548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).