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

C19H21ClN4O2S — CID 134203504

IUPAC4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESCCN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2
InChIInChI=1S/C19H21ClN4O2S/c1-2-24-12-7-8-13(24)15-14(9-12)27-18(16(15)17(21)25)23-19(26)22-11-5-3-10(20)4-6-11/h3-6,12-13H,2,7-9H2,1H3,(H2,21,25)(H2,22,23,26)
InChIKeyBPDOSMWNUOFVAG-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.23
Rot. Bonds4

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

4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (PubChem CID 134203504) has the molecular formula C19H21ClN4O2S and a molecular weight of 404.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
PubChem CID134203504
Molecular FormulaC19H21ClN4O2S
Molecular Weight404.92 g/mol
Exact Mass404.11
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
SMILESCCN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2
InChIInChI=1S/C19H21ClN4O2S/c1-2-24-12-7-8-13(24)15-14(9-12)27-18(16(15)17(21)25)23-19(26)22-11-5-3-10(20)4-6-11/h3-6,12-13H,2,7-9H2,1H3,(H2,21,25)(H2,22,23,26)
InChIKeyBPDOSMWNUOFVAG-UHFFFAOYSA-N
XLogP4.23
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,8S)-4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide;hydrochloride
CID 122447381
(8R)-4-[(4-chlorophenyl)carbamoylamino]-11-(cyclobutylmethyl)-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
CID 122485225
4-[(4-chlorophenyl)carbamoylamino]-11-methyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide
CID 122485129
(1S)-4-[(4-chlorophenyl)carbamoylamino]-11-methyl-3-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),4-diene-5-carboxamide
CID 154731047
6-(azetidin-1-yl)-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 118307363
[3-carbamoyl-2-[(4-chlorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-trimethylazanium
CID 118307311
ethyl 2-[(4-chlorophenyl)carbamoylamino]-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19196376
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxamide
CID 7458326
2-[(3,4-dichlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2862635
2-[(3,4-dichlorophenyl)carbamoylamino]-6-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3638419
2-[(4-chlorophenyl)carbamoylamino]-6-methyl-6-(oxetan-3-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium-3-carboxamide iodide
CID 118307396
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide (CID 134203504) is 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is CCN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
The InChIKey is BPDOSMWNUOFVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O2S/c1-2-24-12-7-8-13(24)15-14(9-12)27-18(16(15)17(21)25)23-19(26)22-11-5-3-10(20)4-6-11/h3-6,12-13H,2,7-9H2,1H3,(H2,21,25)(H2,22,23,26).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide?
4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide has a molecular weight of 404.92 g/mol, XLogP of 4.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-11-ethyl-5-thia-11-azatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3-carboxamide is sourced from PubChem (CID 134203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).