N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C30H34ClFN6O2S — CID 3878917

IUPACN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H34ClFN6O2S/c1-21-18-37(14-15-38(21)29(40)23-8-5-9-24(32)16-23)27-17-26(31)34-30(35-27)41-20-28(39)33-25-10-12-36(13-11-25)19-22-6-3-2-4-7-22/h2-9,16-17,21,25H,10-15,18-20H2,1H3,(H,33,39)
InChIKeyCZDQNKUVSAOLJU-UHFFFAOYSA-N
MW597.16 g/mol
LogP4.49
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3878917) has the molecular formula C30H34ClFN6O2S and a molecular weight of 597.16 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID3878917
Molecular FormulaC30H34ClFN6O2S
Molecular Weight597.16 g/mol
Exact Mass596.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C30H34ClFN6O2S/c1-21-18-37(14-15-38(21)29(40)23-8-5-9-24(32)16-23)27-17-26(31)34-30(35-27)41-20-28(39)33-25-10-12-36(13-11-25)19-22-6-3-2-4-7-22/h2-9,16-17,21,25H,10-15,18-20H2,1H3,(H,33,39)
InChIKeyCZDQNKUVSAOLJU-UHFFFAOYSA-N
XLogP4.49
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.16
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761573
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5180475
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 3643337
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 1055580
2-[4-chloro-6-[4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 4297192
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 5099978
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 3878917) is N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)n2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CZDQNKUVSAOLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O2S/c1-21-18-37(14-15-38(21)29(40)23-8-5-9-24(32)16-23)27-17-26(31)34-30(35-27)41-20-28(39)33-25-10-12-36(13-11-25)19-22-6-3-2-4-7-22/h2-9,16-17,21,25H,10-15,18-20H2,1H3,(H,33,39).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 597.16 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3878917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).