3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide

C27H30ClN5OS — CID 46146397

IUPAC3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
SMILESCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC3CC3)c2)n1
InChIInChI=1S/C27H30ClN5OS/c1-19-15-25(33-13-11-32(12-14-33)24-8-3-2-7-23(24)28)31-27(30-19)35-18-21-5-4-6-22(16-21)26(34)29-17-20-9-10-20/h2-8,15-16,20H,9-14,17-18H2,1H3,(H,29,34)
InChIKeyITLAKMCRNYRNSN-UHFFFAOYSA-N
MW508.09 g/mol
LogP5.20
Rot. Bonds8

About 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide

3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide (PubChem CID 46146397) has the molecular formula C27H30ClN5OS and a molecular weight of 508.09 g/mol. Its IUPAC name is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
PubChem CID46146397
Molecular FormulaC27H30ClN5OS
Molecular Weight508.09 g/mol
Exact Mass507.19
IUPAC Name3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
SMILESCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC3CC3)c2)n1
InChIInChI=1S/C27H30ClN5OS/c1-19-15-25(33-13-11-32(12-14-33)24-8-3-2-7-23(24)28)31-27(30-19)35-18-21-5-4-6-22(16-21)26(34)29-17-20-9-10-20/h2-8,15-16,20H,9-14,17-18H2,1H3,(H,29,34)
InChIKeyITLAKMCRNYRNSN-UHFFFAOYSA-N
XLogP5.20
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.09
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 42832534
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824647
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42830382
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide?
The IUPAC name of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide (CID 46146397) is 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide.
What is the SMILES notation for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide?
The canonical SMILES for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide is Cc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2cccc(C(=O)NCC3CC3)c2)n1.
What is the InChIKey of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide?
The InChIKey is ITLAKMCRNYRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5OS/c1-19-15-25(33-13-11-32(12-14-33)24-8-3-2-7-23(24)28)31-27(30-19)35-18-21-5-4-6-22(16-21)26(34)29-17-20-9-10-20/h2-8,15-16,20H,9-14,17-18H2,1H3,(H,29,34).
What are the key properties of 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide?
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide has a molecular weight of 508.09 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 46146397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).