[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

C29H31Cl2N5O3S — CID 3550608

About [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

[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 (PubChem CID 3550608) has the molecular formula C29H31Cl2N5O3S and a molecular weight of 600.57 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]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [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
• PubChem CID: 3550608
• Molecular Formula: C29H31Cl2N5O3S
• Molecular Weight: 600.57 g/mol
• Exact Mass: 599.15
• IUPAC Name: [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
• SMILES: O=C(c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1)N1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C29H31Cl2N5O3S/c30-23-3-1-2-4-24(23)34-13-15-36(16-14-34)27(37)22-7-5-21(6-8-22)20-40-28-32-25(31)19-26(33-28)35-11-9-29(10-12-35)38-17-18-39-29/h1-8,19H,9-18,20H2
• InChIKey: OVZNWWALMCRPRX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.57
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
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]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [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) is [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.

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]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [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 is O=C(c1ccc(CSc2nc(Cl)cc(N3CCC4(CC3)OCCO4)n2)cc1)N1CCN(c2ccccc2Cl)CC1.

What is the InChIKey of [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?

The InChIKey is OVZNWWALMCRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N5O3S/c30-23-3-1-2-4-24(23)34-13-15-36(16-14-34)27(37)22-7-5-21(6-8-22)20-40-28-32-25(31)19-26(33-28)35-11-9-29(10-12-35)38-17-18-39-29/h1-8,19H,9-18,20H2.

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]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?

[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 has a molecular weight of 600.57 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 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]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3550608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).