2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

C20H21ClN4O5S — CID 156549451

IUPAC2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESO=C1CCN(S(=O)(=O)NC(=O)c2coc(Nc3c4c(c(Cl)c5c3CCC5)CCC4)n2)C1
InChIInChI=1S/C20H21ClN4O5S/c21-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)23-20-22-16(10-30-20)19(27)24-31(28,29)25-8-7-11(26)9-25/h10H,1-9H2,(H,22,23)(H,24,27)
InChIKeySPCGACBUVKXXIL-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.30
Rot. Bonds5

About 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide

2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (PubChem CID 156549451) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
PubChem CID156549451
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide
SMILESO=C1CCN(S(=O)(=O)NC(=O)c2coc(Nc3c4c(c(Cl)c5c3CCC5)CCC4)n2)C1
InChIInChI=1S/C20H21ClN4O5S/c21-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)23-20-22-16(10-30-20)19(27)24-31(28,29)25-8-7-11(26)9-25/h10H,1-9H2,(H,22,23)(H,24,27)
InChIKeySPCGACBUVKXXIL-UHFFFAOYSA-N
XLogP2.30
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide (CID 156549451) is 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is O=C1CCN(S(=O)(=O)NC(=O)c2coc(Nc3c4c(c(Cl)c5c3CCC5)CCC4)n2)C1.
What is the InChIKey of 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
The InChIKey is SPCGACBUVKXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c21-17-12-3-1-5-14(12)18(15-6-2-4-13(15)17)23-20-22-16(10-30-20)19(27)24-31(28,29)25-8-7-11(26)9-25/h10H,1-9H2,(H,22,23)(H,24,27).
What are the key properties of 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide?
2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)amino]-N-(3-oxopyrrolidin-1-yl)sulfonyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156549451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).