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

C21H19FN2O4S2 — CID 164907485

IUPACN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
SMILESCS(=O)(=O)C1(c2ccc(C(=O)NC34CC(c5nc6ccc(F)cc6s5)(C3)C4)o2)CC1
InChIInChI=1S/C21H19FN2O4S2/c1-30(26,27)21(6-7-21)16-5-4-14(28-16)17(25)24-20-9-19(10-20,11-20)18-23-13-3-2-12(22)8-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,24,25)
InChIKeyYCHDVQDIJHAKPA-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.67
Rot. Bonds5

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

N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide (PubChem CID 164907485) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
PubChem CID164907485
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC NameN-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
SMILESCS(=O)(=O)C1(c2ccc(C(=O)NC34CC(c5nc6ccc(F)cc6s5)(C3)C4)o2)CC1
InChIInChI=1S/C21H19FN2O4S2/c1-30(26,27)21(6-7-21)16-5-4-14(28-16)17(25)24-20-9-19(10-20,11-20)18-23-13-3-2-12(22)8-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,24,25)
InChIKeyYCHDVQDIJHAKPA-UHFFFAOYSA-N
XLogP3.67
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(5-bromo-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide
CID 164907580
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-chloro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(cyclopropylmethylsulfinyl)furan-2-carboxamide
CID 164907591
N-[3-(6-chloro-1,3-benzoxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-methylsulfonylfuran-2-carboxamide
CID 163379021
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
3-(6-fluoro-1,3-benzothiazol-2-yl)oxolan-3-amine
CID 79148500
6-fluoro-N-(3-hydroxypropyl)-1,3-benzothiazole-2-carboxamide
CID 110488556
methyl 2-[3-chloro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]acetate
CID 58778884
1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 46181283

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide?
The IUPAC name of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide (CID 164907485) is N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide.
What is the SMILES notation for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide?
The canonical SMILES for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide is CS(=O)(=O)C1(c2ccc(C(=O)NC34CC(c5nc6ccc(F)cc6s5)(C3)C4)o2)CC1.
What is the InChIKey of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide?
The InChIKey is YCHDVQDIJHAKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c1-30(26,27)21(6-7-21)16-5-4-14(28-16)17(25)24-20-9-19(10-20,11-20)18-23-13-3-2-12(22)8-15(13)29-18/h2-5,8H,6-7,9-11H2,1H3,(H,24,25).
What are the key properties of N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide?
N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-fluoro-1,3-benzothiazol-2-yl)-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide is sourced from PubChem (CID 164907485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).