4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

C17H17ClN4O2S — CID 118307347

IUPAC4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC1CCC2N1
InChIInChI=1S/C17H17ClN4O2S/c18-8-1-3-9(4-2-8)21-17(24)22-16-13(15(19)23)11-7-10-5-6-12(20-10)14(11)25-16/h1-4,10,12,20H,5-7H2,(H2,19,23)(H2,21,22,24)
InChIKeyAJGIZIGHRMYPRB-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.49
Rot. Bonds3

About 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide

4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (PubChem CID 118307347) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
PubChem CID118307347
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
SMILESNC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC1CCC2N1
InChIInChI=1S/C17H17ClN4O2S/c18-8-1-3-9(4-2-8)21-17(24)22-16-13(15(19)23)11-7-10-5-6-12(20-10)14(11)25-16/h1-4,10,12,20H,5-7H2,(H2,19,23)(H2,21,22,24)
InChIKeyAJGIZIGHRMYPRB-UHFFFAOYSA-N
XLogP3.49
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide (CID 118307347) is 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC1CCC2N1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
The InChIKey is AJGIZIGHRMYPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-8-1-3-9(4-2-8)21-17(24)22-16-13(15(19)23)11-7-10-5-6-12(20-10)14(11)25-16/h1-4,10,12,20H,5-7H2,(H2,19,23)(H2,21,22,24).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide?
4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide has a molecular weight of 376.87 g/mol, XLogP of 3.49, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 118307347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).