(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone

C30H33ClN4OS — CID 42768707

IUPAC(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)n1
InChIInChI=1S/C30H33ClN4OS/c1-3-15-34(16-4-2)28-21-27(31)32-30(33-28)37-22-25-11-8-12-26(20-25)29(36)35-17-13-24(14-18-35)19-23-9-6-5-7-10-23/h3-12,20-21,24H,1-2,13-19,22H2
InChIKeyGHJSBNSSCZKBRM-UHFFFAOYSA-N
MW533.14 g/mol
LogP6.70
Rot. Bonds11

About (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone

(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 42768707) has the molecular formula C30H33ClN4OS and a molecular weight of 533.14 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
PubChem CID42768707
Molecular FormulaC30H33ClN4OS
Molecular Weight533.14 g/mol
Exact Mass532.21
IUPAC Name(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone
SMILESC=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)n1
InChIInChI=1S/C30H33ClN4OS/c1-3-15-34(16-4-2)28-21-27(31)32-30(33-28)37-22-25-11-8-12-26(20-25)29(36)35-17-13-24(14-18-35)19-23-9-6-5-7-10-23/h3-12,20-21,24H,1-2,13-19,22H2
InChIKeyGHJSBNSSCZKBRM-UHFFFAOYSA-N
XLogP6.70
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.14
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone with MolForge

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Related Compounds

1-[4-[3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 42754247
3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 3966326
ethyl 1-[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 42764728
[3-[[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5240087
[3-[[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42660444
[3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42660424
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)benzamide
CID 4010736
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42764684
[3-[[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42660372
1-(4-benzylpiperidin-1-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 3267684
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone (CID 42768707) is (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone is C=CCN(CC=C)c1cc(Cl)nc(SCc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)n1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is GHJSBNSSCZKBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4OS/c1-3-15-34(16-4-2)28-21-27(31)32-30(33-28)37-22-25-11-8-12-26(20-25)29(36)35-17-13-24(14-18-35)19-23-9-6-5-7-10-23/h3-12,20-21,24H,1-2,13-19,22H2.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone?
(4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 533.14 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-[[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 42768707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).