1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide

C22H28ClN5O3S — CID 50845323

IUPAC1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cc(Cl)ccc3OC)ncn2)CC1
InChIInChI=1S/C22H28ClN5O3S/c1-3-8-24-22(30)15-6-9-28(10-7-15)19-12-21(26-14-25-19)32-13-20(29)27-17-11-16(23)4-5-18(17)31-2/h4-5,11-12,14-15H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyBKDWXLBOBAWNLG-UHFFFAOYSA-N
MW478.02 g/mol
LogP3.61
Rot. Bonds9

About 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide

1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (PubChem CID 50845323) has the molecular formula C22H28ClN5O3S and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
PubChem CID50845323
Molecular FormulaC22H28ClN5O3S
Molecular Weight478.02 g/mol
Exact Mass477.16
IUPAC Name1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cc(Cl)ccc3OC)ncn2)CC1
InChIInChI=1S/C22H28ClN5O3S/c1-3-8-24-22(30)15-6-9-28(10-7-15)19-12-21(26-14-25-19)32-13-20(29)27-17-11-16(23)4-5-18(17)31-2/h4-5,11-12,14-15H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29)
InChIKeyBKDWXLBOBAWNLG-UHFFFAOYSA-N
XLogP3.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.02
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093195
1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 50845298
1-[6-[2-(3-ethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide
CID 53151349
4-N-(5-chloro-2-methoxyphenyl)-1-N-propylcyclohexane-1,4-dicarboxamide
CID 109144380
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(5-chloro-2-methoxyphenyl)acetamide
CID 53142156
N-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]cyclopentanecarboxamide
CID 38764224
1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826368
N'-(5-chloro-2-methoxyphenyl)-N-propylpropanediamide
CID 108940703
N-(5-chloro-2-methoxyphenyl)-2-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]acetamide
CID 2224202
N-(2-methoxy-5-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 50841126
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 53136108
1-[6-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826131

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide (CID 50845323) is 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(c2cc(SCC(=O)Nc3cc(Cl)ccc3OC)ncn2)CC1.
What is the InChIKey of 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
The InChIKey is BKDWXLBOBAWNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S/c1-3-8-24-22(30)15-6-9-28(10-7-15)19-12-21(26-14-25-19)32-13-20(29)27-17-11-16(23)4-5-18(17)31-2/h4-5,11-12,14-15H,3,6-10,13H2,1-2H3,(H,24,30)(H,27,29).
What are the key properties of 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide?
1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 50845323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).