N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide

C21H19ClN2O3S2 — CID 164907591

IUPACN-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide
SMILESO=C(NC12CC(c3nc4ccc(Cl)cc4s3)(C1)C2)c1ccc(S(=O)CC2CC2)o1
InChIInChI=1S/C21H19ClN2O3S2/c22-13-3-4-14-16(7-13)28-19(23-14)20-9-21(10-20,11-20)24-18(25)15-5-6-17(27-15)29(26)8-12-1-2-12/h3-7,12H,1-2,8-11H2,(H,24,25)
InChIKeyCCHRIEKXRPZNAK-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.66
Rot. Bonds6

About N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide

N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide (PubChem CID 164907591) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide
PubChem CID164907591
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC NameN-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide
SMILESO=C(NC12CC(c3nc4ccc(Cl)cc4s3)(C1)C2)c1ccc(S(=O)CC2CC2)o1
InChIInChI=1S/C21H19ClN2O3S2/c22-13-3-4-14-16(7-13)28-19(23-14)20-9-21(10-20,11-20)24-18(25)15-5-6-17(27-15)29(26)8-12-1-2-12/h3-7,12H,1-2,8-11H2,(H,24,25)
InChIKeyCCHRIEKXRPZNAK-UHFFFAOYSA-N
XLogP4.66
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[bromo(methylsulfonyl)methyl]-N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]furan-2-carboxamide
CID 164907446
N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2-methylsulfonylpropan-2-yl)-1,3-oxazole-5-carboxamide
CID 164907663
N-[3-(5-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(2-methoxyethylsulfonyl)furan-2-carboxamide
CID 164907448
N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
CID 164907485
N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide
CID 163379021
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-1-cyclopropylmethanamine
CID 79528103
N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
CID 164907580
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylsulfonimidoyl)furan-2-carboxamide
CID 163379074
1-(6-chloro-1,3-benzothiazol-2-yl)cyclopentan-1-amine
CID 79527764
1-(6-chloro-1,3-benzothiazol-2-yl)cycloheptan-1-amine
CID 79528035
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936
6-chloro-N-(cyclobutylmethyl)-1,3-benzothiazol-2-amine
CID 79528767

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide?
The IUPAC name of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide (CID 164907591) is N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide is O=C(NC12CC(c3nc4ccc(Cl)cc4s3)(C1)C2)c1ccc(S(=O)CC2CC2)o1.
What is the InChIKey of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide?
The InChIKey is CCHRIEKXRPZNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c22-13-3-4-14-16(7-13)28-19(23-14)20-9-21(10-20,11-20)24-18(25)15-5-6-17(27-15)29(26)8-12-1-2-12/h3-7,12H,1-2,8-11H2,(H,24,25).
What are the key properties of N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide?
N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide has a molecular weight of 446.98 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide is sourced from PubChem (CID 164907591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).