2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C31H30ClN5O3S — CID 46120400

IUPAC2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30ClN5O3S/c32-27-18-28(35-31(34-27)41-20-29(38)33-19-22-11-12-25-26(17-22)40-21-39-25)36-13-15-37(16-14-36)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,17-18,30H,13-16,19-21H2,(H,33,38)
InChIKeyNKAOAHTZHXAOQS-UHFFFAOYSA-N
MW588.13 g/mol
LogP5.18
Rot. Bonds9

About 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 46120400) has the molecular formula C31H30ClN5O3S and a molecular weight of 588.13 g/mol. Its IUPAC name is 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID46120400
Molecular FormulaC31H30ClN5O3S
Molecular Weight588.13 g/mol
Exact Mass587.18
IUPAC Name2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C31H30ClN5O3S/c32-27-18-28(35-31(34-27)41-20-29(38)33-19-22-11-12-25-26(17-22)40-21-39-25)36-13-15-37(16-14-36)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,17-18,30H,13-16,19-21H2,(H,33,38)
InChIKeyNKAOAHTZHXAOQS-UHFFFAOYSA-N
XLogP5.18
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylacetamide
CID 42754047
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 50843583
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100791677
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3968822
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 42753842
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-oxo-3-(1-phenylethyl)quinazolin-2-yl]sulfanylacetamide
CID 4876651
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 2085866
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 53136788
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 42763965
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 1265699

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 46120400) is 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide is O=C(CSc1nc(Cl)cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is NKAOAHTZHXAOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O3S/c32-27-18-28(35-31(34-27)41-20-29(38)33-19-22-11-12-25-26(17-22)40-21-39-25)36-13-15-37(16-14-36)30(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-12,17-18,30H,13-16,19-21H2,(H,33,38).
What are the key properties of 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 588.13 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzhydrylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 46120400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).