N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide

C21H17Cl2FN2OS — CID 2381155

IUPACN-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1
InChIInChI=1S/C21H17Cl2FN2OS/c22-17-9-8-15(11-18(17)23)25-20(27)16-3-1-2-10-26-19(12-28-21(16)26)13-4-6-14(24)7-5-13/h4-9,11-12H,1-3,10H2,(H,25,27)
InChIKeyBCDWRIUVKQPZBL-UHFFFAOYSA-N
MW435.35 g/mol
LogP6.51
Rot. Bonds3

About N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide

N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide (PubChem CID 2381155) has the molecular formula C21H17Cl2FN2OS and a molecular weight of 435.35 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
PubChem CID2381155
Molecular FormulaC21H17Cl2FN2OS
Molecular Weight435.35 g/mol
Exact Mass434.04
IUPAC NameN-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1
InChIInChI=1S/C21H17Cl2FN2OS/c22-17-9-8-15(11-18(17)23)25-20(27)16-3-1-2-10-26-19(12-28-21(16)26)13-4-6-14(24)7-5-13/h4-9,11-12H,1-3,10H2,(H,25,27)
InChIKeyBCDWRIUVKQPZBL-UHFFFAOYSA-N
XLogP6.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
CID 2349741
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone
CID 2330821
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
N-(3,4-dichlorophenyl)-4-(4-fluoroanilino)pyridine-2-carboxamide
CID 109220837
6-N-(3-chloro-4-methylphenyl)-2-N-(4-fluorophenyl)pyridine-2,6-dicarboxamide
CID 109100769
2-(3,4-dichlorophenyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 84552881
N-(3,4-dichlorophenyl)-4-(4-fluorophenyl)sulfonylpiperidine-1-carboxamide
CID 90589813
N-(3,4-dichlorophenyl)-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359543
1-(azepane-1-carbonyl)-N-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 108980503
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
N-(3-carbamoyl-4-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30806254

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide (CID 2381155) is N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)C1=C2SC=C(c3ccc(F)cc3)N2CCCC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
The InChIKey is BCDWRIUVKQPZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN2OS/c22-17-9-8-15(11-18(17)23)25-20(27)16-3-1-2-10-26-19(12-28-21(16)26)13-4-6-14(24)7-5-13/h4-9,11-12H,1-3,10H2,(H,25,27).
What are the key properties of N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide?
N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide has a molecular weight of 435.35 g/mol, XLogP of 6.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide is sourced from PubChem (CID 2381155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).