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

C25H26ClN5O3S — CID 42764551

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

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42764551) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42764551
• Molecular Formula: C25H26ClN5O3S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.14
• IUPAC Name: 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(NCc1cccnc1)c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1
• InChI: InChI=1S/C25H26ClN5O3S/c26-21-14-22(31-10-7-25(8-11-31)33-12-13-34-25)30-24(29-21)35-17-18-3-5-20(6-4-18)23(32)28-16-19-2-1-9-27-15-19/h1-6,9,14-15H,7-8,10-13,16-17H2,(H,28,32)
• InChIKey: UBZAWEZANJXFPE-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(pyridin-3-ylmethyl)benzamide?

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

The canonical SMILES for 4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)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-(pyridin-3-ylmethyl)benzamide?

The InChIKey is UBZAWEZANJXFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c26-21-14-22(31-10-7-25(8-11-31)33-12-13-34-25)30-24(29-21)35-17-18-3-5-20(6-4-18)23(32)28-16-19-2-1-9-27-15-19/h1-6,9,14-15H,7-8,10-13,16-17H2,(H,28,32).

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-(pyridin-3-ylmethyl)benzamide?

4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 512.04 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).