1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C24H33N5O4S — CID 155459331

IUPAC1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1noc(N(C2CCCN(C)C2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C
InChIInChI=1S/C24H33N5O4S/c1-15-16(2)26-33-23(15)29(19-9-6-12-28(3)14-19)34(31,32)27-24(30)25-22-20-10-4-7-17(20)13-18-8-5-11-21(18)22/h13,19H,4-12,14H2,1-3H3,(H2,25,27,30)
InChIKeyKGJZSSVEIMESQO-UHFFFAOYSA-N
MW487.63 g/mol
LogP3.24
Rot. Bonds5

About 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 155459331) has the molecular formula C24H33N5O4S and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID155459331
Molecular FormulaC24H33N5O4S
Molecular Weight487.63 g/mol
Exact Mass487.23
IUPAC Name1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1noc(N(C2CCCN(C)C2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C
InChIInChI=1S/C24H33N5O4S/c1-15-16(2)26-33-23(15)29(19-9-6-12-28(3)14-19)34(31,32)27-24(30)25-22-20-10-4-7-17(20)13-18-8-5-11-21(18)22/h13,19H,4-12,14H2,1-3H3,(H2,25,27,30)
InChIKeyKGJZSSVEIMESQO-UHFFFAOYSA-N
XLogP3.24
TPSA107.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 155459331) is 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cc1noc(N(C2CCCN(C)C2)S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1C.
What is the InChIKey of 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is KGJZSSVEIMESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4S/c1-15-16(2)26-33-23(15)29(19-9-6-12-28(3)14-19)34(31,32)27-24(30)25-22-20-10-4-7-17(20)13-18-8-5-11-21(18)22/h13,19H,4-12,14H2,1-3H3,(H2,25,27,30).
What are the key properties of 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 487.63 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethyl-1,2-oxazol-5-yl)-(1-methylpiperidin-3-yl)sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 155459331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).