N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C31H37ClN6OS — CID 1055580

IUPACN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H37ClN6OS/c32-28-22-29(38-20-18-36(19-21-38)15-7-12-25-8-3-1-4-9-25)35-31(34-28)40-24-30(39)33-27-13-16-37(17-14-27)23-26-10-5-2-6-11-26/h1-12,22,27H,13-21,23-24H2,(H,33,39)/b12-7+
InChIKeyLLBHNBUFXMPUJY-KPKJPENVSA-N
MW577.20 g/mol
LogP4.84
Rot. Bonds10

About N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1055580) has the molecular formula C31H37ClN6OS and a molecular weight of 577.20 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID1055580
Molecular FormulaC31H37ClN6OS
Molecular Weight577.20 g/mol
Exact Mass576.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C31H37ClN6OS/c32-28-22-29(38-20-18-36(19-21-38)15-7-12-25-8-3-1-4-9-25)35-31(34-28)40-24-30(39)33-27-13-16-37(17-14-27)23-26-10-5-2-6-11-26/h1-12,22,27H,13-21,23-24H2,(H,33,39)/b12-7+
InChIKeyLLBHNBUFXMPUJY-KPKJPENVSA-N
XLogP4.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.20
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 1055587
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917
4-[2-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-(3-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 42761573
N-(1-benzylpiperidin-4-yl)-4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3465247
N-butyl-4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 4242291
4-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 42765106
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42754344
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586
1-benzyl-4-(3-phenylprop-2-enyl)piperazine;oxalic acid
CID 171151283
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 55428451

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 1055580) is N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is O=C(CSc1nc(Cl)cc(N2CCN(C/C=C/c3ccccc3)CC2)n1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is LLBHNBUFXMPUJY-KPKJPENVSA-N. The full InChI is InChI=1S/C31H37ClN6OS/c32-28-22-29(38-20-18-36(19-21-38)15-7-12-25-8-3-1-4-9-25)35-31(34-28)40-24-30(39)33-27-13-16-37(17-14-27)23-26-10-5-2-6-11-26/h1-12,22,27H,13-21,23-24H2,(H,33,39)/b12-7+.
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 577.20 g/mol, XLogP of 4.84, 10 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1055580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).