trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide

C16H19N3O2S — CID 37040801

IUPACtrans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C16H19N3O2S/c1-10-8-12(10)15(20)17-11-2-3-13-14(9-11)22-16(18-13)19-4-6-21-7-5-19/h2-3,9-10,12H,4-8H2,1H3,(H,17,20)/t10-,12-/m1/s1
InChIKeyQEKWWEVXIQJLET-ZYHUDNBSSA-N
MW317.41 g/mol
LogP2.73
Rot. Bonds3

About trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide (PubChem CID 37040801) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
PubChem CID37040801
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nametrans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C16H19N3O2S/c1-10-8-12(10)15(20)17-11-2-3-13-14(9-11)22-16(18-13)19-4-6-21-7-5-19/h2-3,9-10,12H,4-8H2,1H3,(H,17,20)/t10-,12-/m1/s1
InChIKeyQEKWWEVXIQJLET-ZYHUDNBSSA-N
XLogP2.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98291832
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719254
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)morpholine-2-carboxamide;dihydrochloride
CID 119833487
3-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide;dihydrochloride
CID 119833449
(2R)-1-methylsulfonyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)pyrrolidine-2-carboxamide
CID 32622162
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
(2S,5R)-5-(aminomethyl)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-2-carboxamide
CID 120797130
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexa-2,4-dienamide
CID 74551313
1-cycloheptyl-3-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)urea
CID 75466716
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide (CID 37040801) is trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide?
The InChIKey is QEKWWEVXIQJLET-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-8-12(10)15(20)17-11-2-3-13-14(9-11)22-16(18-13)19-4-6-21-7-5-19/h2-3,9-10,12H,4-8H2,1H3,(H,17,20)/t10-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 37040801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).