N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide

C21H21N3OS — CID 118305032

IUPACN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
SMILESO=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C21H21N3OS/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25)/t17-,19+/m0/s1
InChIKeyKFGCVQMTUGBCMI-PKOBYXMFSA-N
MW363.49 g/mol
LogP4.40
Rot. Bonds6

About N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide

N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide (PubChem CID 118305032) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
PubChem CID118305032
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
SMILESO=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1
InChIInChI=1S/C21H21N3OS/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25)/t17-,19+/m0/s1
InChIKeyKFGCVQMTUGBCMI-PKOBYXMFSA-N
XLogP4.40
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide with MolForge

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Related Compounds

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 118304774
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyrimidin-2-ylbenzamide
CID 90214109
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 71260532
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(imidazol-1-ylmethyl)benzamide
CID 90214164
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-pyridin-4-ylbenzamide
CID 90214031
N-(1,3-benzothiazol-6-yl)-3,5-dihydroxybenzamide
CID 104938868
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(imidazol-1-ylmethyl)benzamide;hydrochloride
CID 90214167
[3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 118304880
N-[4-[(1R,2S)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylbenzamide
CID 90213996

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide (CID 118305032) is N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide is O=C(Nc1ccc2ncsc2c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide?
The InChIKey is KFGCVQMTUGBCMI-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H21N3OS/c25-21(24-16-6-7-18-20(9-16)26-12-23-18)15-3-1-2-14(8-15)17-10-19(17)22-11-13-4-5-13/h1-3,6-9,12-13,17,19,22H,4-5,10-11H2,(H,24,25)/t17-,19+/m0/s1.
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide?
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide has a molecular weight of 363.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide is sourced from PubChem (CID 118305032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).