N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide

C22H25ClN6O2S — CID 46369277

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ncccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN6O2S/c23-16-4-1-5-17(14-16)28-12-10-27(11-13-28)9-3-8-24-19(30)15-29-21(31)18-6-2-7-25-20(18)26-22(29)32/h1-2,4-7,14H,3,8-13,15H2,(H,24,30)(H,25,26,32)
InChIKeyUBUYSODLKCVMAZ-UHFFFAOYSA-N
MW473.00 g/mol
LogP2.44
Rot. Bonds7

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 46369277) has the molecular formula C22H25ClN6O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID46369277
Molecular FormulaC22H25ClN6O2S
Molecular Weight473.00 g/mol
Exact Mass472.14
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ncccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H25ClN6O2S/c23-16-4-1-5-17(14-16)28-12-10-27(11-13-28)9-3-8-24-19(30)15-29-21(31)18-6-2-7-25-20(18)26-22(29)32/h1-2,4-7,14H,3,8-13,15H2,(H,24,30)(H,25,26,32)
InChIKeyUBUYSODLKCVMAZ-UHFFFAOYSA-N
XLogP2.44
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
N-[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2-oxoethyl]cyclopentanecarboxamide
CID 86899023
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)propanamide
CID 20881106
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324439
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(2-methoxyethyl)-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 121020861
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)acetamide
CID 50802552
N-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 44828480
2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 6616238
3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 10674
2-(4-oxoquinazolin-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 46427247

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide (CID 46369277) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1c(=S)[nH]c2ncccc2c1=O)NCCCN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is UBUYSODLKCVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2S/c23-16-4-1-5-17(14-16)28-12-10-27(11-13-28)9-3-8-24-19(30)15-29-21(31)18-6-2-7-25-20(18)26-22(29)32/h1-2,4-7,14H,3,8-13,15H2,(H,24,30)(H,25,26,32).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 473.00 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 46369277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).