N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide

C25H27N5O4S — CID 24628279

IUPACN-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C25H27N5O4S/c1-33-20-9-8-18(16-21(20)34-2)28-23(31)17-35-22-7-4-3-6-19(22)24(32)29-12-14-30(15-13-29)25-26-10-5-11-27-25/h3-11,16H,12-15,17H2,1-2H3,(H,28,31)
InChIKeyMVEACBGIMQQWHB-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.19
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide

N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide (PubChem CID 24628279) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
PubChem CID24628279
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C25H27N5O4S/c1-33-20-9-8-18(16-21(20)34-2)28-23(31)17-35-22-7-4-3-6-19(22)24(32)29-12-14-30(15-13-29)25-26-10-5-11-27-25/h3-11,16H,12-15,17H2,1-2H3,(H,28,31)
InChIKeyMVEACBGIMQQWHB-UHFFFAOYSA-N
XLogP3.19
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108866262
N-(3-chloro-4-methylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628688
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 24628677
(2-methylsulfanylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707478
N-(3-chlorophenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 26086320
N-(3,4-dimethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 43010479
2-[2-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 17488278
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 24628673
N-(4-butylphenyl)-2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylbenzamide
CID 24628497
(2-hydroxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 112789368
N-propan-2-yl-2-[2-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 7974875
N-(3-chloro-4-methoxyphenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501278

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide (CID 24628279) is N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide is COc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide?
The InChIKey is MVEACBGIMQQWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-33-20-9-8-18(16-21(20)34-2)28-23(31)17-35-22-7-4-3-6-19(22)24(32)29-12-14-30(15-13-29)25-26-10-5-11-27-25/h3-11,16H,12-15,17H2,1-2H3,(H,28,31).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide?
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide has a molecular weight of 493.59 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 24628279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).