[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

C24H29ClN4O3S — CID 1055637

IUPAC[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1)N1CCCCC1
InChIInChI=1S/C24H29ClN4O3S/c25-20-16-21(28-12-8-24(9-13-28)31-14-15-32-24)27-23(26-20)33-17-18-4-6-19(7-5-18)22(30)29-10-2-1-3-11-29/h4-7,16H,1-3,8-15,17H2
InChIKeyTUCCMKQXFAZZDV-UHFFFAOYSA-N
MW489.04 g/mol
LogP4.39
Rot. Bonds5

About [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone

[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 1055637) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
PubChem CID1055637
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1)N1CCCCC1
InChIInChI=1S/C24H29ClN4O3S/c25-20-16-21(28-12-8-24(9-13-28)31-14-15-32-24)27-23(26-20)33-17-18-4-6-19(7-5-18)22(30)29-10-2-1-3-11-29/h4-7,16H,1-3,8-15,17H2
InChIKeyTUCCMKQXFAZZDV-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone with MolForge

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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]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone (CID 1055637) is [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is TUCCMKQXFAZZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c25-20-16-21(28-12-8-24(9-13-28)31-14-15-32-24)27-23(26-20)33-17-18-4-6-19(7-5-18)22(30)29-10-2-1-3-11-29/h4-7,16H,1-3,8-15,17H2.
What are the key properties of [4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone?
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 489.04 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 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]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 1055637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).