4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

C27H27Cl3N4O3S — CID 3678511

IUPAC4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C27H27Cl3N4O3S/c28-21-6-5-19(22(29)15-21)7-10-31-25(35)20-3-1-18(2-4-20)17-38-26-32-23(30)16-24(33-26)34-11-8-27(9-12-34)36-13-14-37-27/h1-6,15-16H,7-14,17H2,(H,31,35)
InChIKeyYKCWRLGFPOWOHD-UHFFFAOYSA-N
MW593.96 g/mol
LogP6.04
Rot. Bonds8

About 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (PubChem CID 3678511) has the molecular formula C27H27Cl3N4O3S and a molecular weight of 593.96 g/mol. Its IUPAC name is 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
PubChem CID3678511
Molecular FormulaC27H27Cl3N4O3S
Molecular Weight593.96 g/mol
Exact Mass592.09
IUPAC Name4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1
InChIInChI=1S/C27H27Cl3N4O3S/c28-21-6-5-19(22(29)15-21)7-10-31-25(35)20-3-1-18(2-4-20)17-38-26-32-23(30)16-24(33-26)34-11-8-27(9-12-34)36-13-14-37-27/h1-6,15-16H,7-14,17H2,(H,31,35)
InChIKeyYKCWRLGFPOWOHD-UHFFFAOYSA-N
XLogP6.04
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide with MolForge

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Related Compounds

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3678515
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42764551
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3550608
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1055665
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4613050
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5028224
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The IUPAC name of 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide (CID 3678511) is 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The canonical SMILES for 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1.
What is the InChIKey of 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
The InChIKey is YKCWRLGFPOWOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N4O3S/c28-21-6-5-19(22(29)15-21)7-10-31-25(35)20-3-1-18(2-4-20)17-38-26-32-23(30)16-24(33-26)34-11-8-27(9-12-34)36-13-14-37-27/h1-6,15-16H,7-14,17H2,(H,31,35).
What are the key properties of 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide?
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide has a molecular weight of 593.96 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]benzamide is sourced from PubChem (CID 3678511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).