N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C29H27ClFN5OS — CID 42763965

IUPACN-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(c3ccccc3F)CC2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27ClFN5OS/c30-25-19-26(36-17-15-35(16-18-36)24-14-8-7-13-23(24)31)33-29(32-25)38-20-27(37)34-28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,28H,15-18,20H2,(H,34,37)
InChIKeyBEBABAPRPZQFMA-UHFFFAOYSA-N
MW548.09 g/mol
LogP5.59
Rot. Bonds8

About N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 42763965) has the molecular formula C29H27ClFN5OS and a molecular weight of 548.09 g/mol. Its IUPAC name is N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID42763965
Molecular FormulaC29H27ClFN5OS
Molecular Weight548.09 g/mol
Exact Mass547.16
IUPAC NameN-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(c3ccccc3F)CC2)n1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27ClFN5OS/c30-25-19-26(36-17-15-35(16-18-36)24-14-8-7-13-23(24)31)33-29(32-25)38-20-27(37)34-28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,28H,15-18,20H2,(H,34,37)
InChIKeyBEBABAPRPZQFMA-UHFFFAOYSA-N
XLogP5.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.09
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4005524
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
ethyl 2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetate
CID 142704988
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(1,2-diphenylethyl)acetamide
CID 3463956
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3931247
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 3906640
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 42763965) is N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(Cl)cc(N2CCN(c3ccccc3F)CC2)n1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is BEBABAPRPZQFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5OS/c30-25-19-26(36-17-15-35(16-18-36)24-14-8-7-13-23(24)31)33-29(32-25)38-20-27(37)34-28(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,19,28H,15-18,20H2,(H,34,37).
What are the key properties of N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 548.09 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42763965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).