4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide

C34H35ClN4O3S — CID 3678515

About 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide (PubChem CID 3678515) has the molecular formula C34H35ClN4O3S and a molecular weight of 615.20 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-(3,3-diphenylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
• PubChem CID: 3678515
• Molecular Formula: C34H35ClN4O3S
• Molecular Weight: 615.20 g/mol
• Exact Mass: 614.21
• IUPAC Name: 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
• SMILES: O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1
• InChI: InChI=1S/C34H35ClN4O3S/c35-30-23-31(39-19-16-34(17-20-39)41-21-22-42-34)38-33(37-30)43-24-25-11-13-28(14-12-25)32(40)36-18-15-29(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,23,29H,15-22,24H2,(H,36,40)
• InChIKey: VTTTYJVWVDKIKF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.20
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3,3-diphenylpropyl)benzamide?

The IUPAC name of 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) is 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)benzamide?

The canonical SMILES for 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide is O=C(NCCC(c1ccccc1)c1ccccc1)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-(3,3-diphenylpropyl)benzamide?

The InChIKey is VTTTYJVWVDKIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN4O3S/c35-30-23-31(39-19-16-34(17-20-39)41-21-22-42-34)38-33(37-30)43-24-25-11-13-28(14-12-25)32(40)36-18-15-29(26-7-3-1-4-8-26)27-9-5-2-6-10-27/h1-14,23,29H,15-22,24H2,(H,36,40).

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-(3,3-diphenylpropyl)benzamide?

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide has a molecular weight of 615.20 g/mol, XLogP of 6.72, 10 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-(3,3-diphenylpropyl)benzamide is sourced from PubChem (CID 3678515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).