(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C21H22N4OS — CID 67207002

IUPAC(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N4OS/c22-21(26)25-13-16-10-17(25)12-24(16)11-15-7-5-14(6-8-15)9-20-23-18-3-1-2-4-19(18)27-20/h1-8,16-17H,9-13H2,(H2,22,26)/t16-,17-/m0/s1
InChIKeyVFXNEFIJJVMOHX-IRXDYDNUSA-N
MW378.50 g/mol
LogP3.22
Rot. Bonds4

About (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 67207002) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID67207002
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N4OS/c22-21(26)25-13-16-10-17(25)12-24(16)11-15-7-5-14(6-8-15)9-20-23-18-3-1-2-4-19(18)27-20/h1-8,16-17H,9-13H2,(H2,22,26)/t16-,17-/m0/s1
InChIKeyVFXNEFIJJVMOHX-IRXDYDNUSA-N
XLogP3.22
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-1,3-benzothiazole
CID 67207417
(1S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67206272
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575136
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
(4R)-5-[[4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 148801355
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575189
(3R)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548047
(3S)-3-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]piperidine-1,3-dicarboxamide
CID 34548052
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 175163683
(2S)-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-chloropropanamide
CID 7063625

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 67207002) is (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is NC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VFXNEFIJJVMOHX-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H22N4OS/c22-21(26)25-13-16-10-17(25)12-24(16)11-15-7-5-14(6-8-15)9-20-23-18-3-1-2-4-19(18)27-20/h1-8,16-17H,9-13H2,(H2,22,26)/t16-,17-/m0/s1.
What are the key properties of (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
(1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 67207002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).