1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea

C24H32ClN7O4S2 — CID 170088918

IUPAC1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)N5CCCC5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C24H32ClN7O4S2/c1-16-22(26)24(15-36-16)7-11-31(12-8-24)19-13-28-20(14-27-19)37-18-6-4-5-17(21(18)25)29-23(33)30-38(34,35)32-9-2-3-10-32/h4-6,13-14,16,22H,2-3,7-12,15,26H2,1H3,(H2,29,30,33)/t16-,22+/m0/s1
InChIKeyIMHRVKACCWWWFL-KSFYIVLOSA-N
MW582.15 g/mol
LogP3.08
Rot. Bonds6

About 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea

1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea (PubChem CID 170088918) has the molecular formula C24H32ClN7O4S2 and a molecular weight of 582.15 g/mol. Its IUPAC name is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea.

Molecular Properties

Compound Name1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea
PubChem CID170088918
Molecular FormulaC24H32ClN7O4S2
Molecular Weight582.15 g/mol
Exact Mass581.16
IUPAC Name1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)N5CCCC5)c4Cl)cn3)CC2)[C@@H]1N
InChIInChI=1S/C24H32ClN7O4S2/c1-16-22(26)24(15-36-16)7-11-31(12-8-24)19-13-28-20(14-27-19)37-18-6-4-5-17(21(18)25)29-23(33)30-38(34,35)32-9-2-3-10-32/h4-6,13-14,16,22H,2-3,7-12,15,26H2,1H3,(H2,29,30,33)/t16-,22+/m0/s1
InChIKeyIMHRVKACCWWWFL-KSFYIVLOSA-N
XLogP3.08
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.15
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea?
The IUPAC name of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea (CID 170088918) is 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea.
What is the SMILES notation for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea?
The canonical SMILES for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)NS(=O)(=O)N5CCCC5)c4Cl)cn3)CC2)[C@@H]1N.
What is the InChIKey of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea?
The InChIKey is IMHRVKACCWWWFL-KSFYIVLOSA-N. The full InChI is InChI=1S/C24H32ClN7O4S2/c1-16-22(26)24(15-36-16)7-11-31(12-8-24)19-13-28-20(14-27-19)37-18-6-4-5-17(21(18)25)29-23(33)30-38(34,35)32-9-2-3-10-32/h4-6,13-14,16,22H,2-3,7-12,15,26H2,1H3,(H2,29,30,33)/t16-,22+/m0/s1.
What are the key properties of 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea?
1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea has a molecular weight of 582.15 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanyl-2-chlorophenyl]-3-pyrrolidin-1-ylsulfonylurea is sourced from PubChem (CID 170088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).