1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide

C21H31ClN6O3S — CID 3492216

IUPAC1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(N)=O)CC3)n2)CC1
InChIInChI=1S/C21H31ClN6O3S/c1-21(2,3)19(31)28-10-8-26(9-11-28)16-12-15(22)24-20(25-16)32-13-17(29)27-6-4-14(5-7-27)18(23)30/h12,14H,4-11,13H2,1-3H3,(H2,23,30)
InChIKeyPQHFKWXXBJRWRW-UHFFFAOYSA-N
MW483.04 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide

1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide (PubChem CID 3492216) has the molecular formula C21H31ClN6O3S and a molecular weight of 483.04 g/mol. Its IUPAC name is 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
PubChem CID3492216
Molecular FormulaC21H31ClN6O3S
Molecular Weight483.04 g/mol
Exact Mass482.19
IUPAC Name1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(N)=O)CC3)n2)CC1
InChIInChI=1S/C21H31ClN6O3S/c1-21(2,3)19(31)28-10-8-26(9-11-28)16-12-15(22)24-20(25-16)32-13-17(29)27-6-4-14(5-7-27)18(23)30/h12,14H,4-11,13H2,1-3H3,(H2,23,30)
InChIKeyPQHFKWXXBJRWRW-UHFFFAOYSA-N
XLogP1.64
TPSA112.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide with MolForge

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Related Compounds

2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5015803
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890
ethyl 4-[2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 42753898
ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 4641142
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
ethyl 1-[2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3515575
ethyl 1-[2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3941090

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide (CID 3492216) is 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide is CC(C)(C)C(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCC(C(N)=O)CC3)n2)CC1.
What is the InChIKey of 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide?
The InChIKey is PQHFKWXXBJRWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN6O3S/c1-21(2,3)19(31)28-10-8-26(9-11-28)16-12-15(22)24-20(25-16)32-13-17(29)27-6-4-14(5-7-27)18(23)30/h12,14H,4-11,13H2,1-3H3,(H2,23,30).
What are the key properties of 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide?
1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide has a molecular weight of 483.04 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxamide is sourced from PubChem (CID 3492216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).