2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole

C21H23N3O2S2 — CID 67207417

IUPAC2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-28(25,26)24-14-17-11-18(24)13-23(17)12-16-8-6-15(7-9-16)10-21-22-19-4-2-3-5-20(19)27-21/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyTVQIVQNKMPYRDU-ROUUACIJSA-N
MW413.57 g/mol
LogP3.11
Rot. Bonds5

About 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole

2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole (PubChem CID 67207417) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole
PubChem CID67207417
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole
SMILESCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H23N3O2S2/c1-28(25,26)24-14-17-11-18(24)13-23(17)12-16-8-6-15(7-9-16)10-21-22-19-4-2-3-5-20(19)27-21/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyTVQIVQNKMPYRDU-ROUUACIJSA-N
XLogP3.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67207002
5-chloro-2-[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]-1,3-benzothiazole
CID 67207416
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]benzenesulfonamide
CID 8004145
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625
(2S)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 91771287
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 55512165

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole (CID 67207417) is 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole is CS(=O)(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole?
The InChIKey is TVQIVQNKMPYRDU-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-28(25,26)24-14-17-11-18(24)13-23(17)12-16-8-6-15(7-9-16)10-21-22-19-4-2-3-5-20(19)27-21/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole?
2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole has a molecular weight of 413.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 67207417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).