N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine

C13H17N3S — CID 71642311

IUPACN-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCN(CC1CCNC1)c1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyIBSMRRBDAHMHJO-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.34
Rot. Bonds3

About N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine

N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 71642311) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID71642311
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESCN(CC1CCNC1)c1nc2ccccc2s1
InChIInChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3
InChIKeyIBSMRRBDAHMHJO-UHFFFAOYSA-N
XLogP2.34
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(3-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 14576069
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,2-benzothiazol-3-amine
CID 97164638
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
N-methyl-N-[(3R)-piperidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71640920
N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-benzoxazol-2-amine
CID 97164630
N-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 141142591
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
2-N-cyclopropyl-3-N-methyl-3-N-(pyrrolidin-3-ylmethyl)quinoxaline-2,3-diamine;hydrochloride
CID 71642304
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
N-methyl-N-(piperidin-4-ylmethyl)-1H-benzimidazol-2-amine;hydrochloride
CID 71642448
2-N-(cyclopropylmethyl)-2-N-methyl-1,3-benzothiazole-2,6-diamine
CID 63231248

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 71642311) is N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine is CN(CC1CCNC1)c1nc2ccccc2s1.
What is the InChIKey of N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is IBSMRRBDAHMHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-16(9-10-6-7-14-8-10)13-15-11-4-2-3-5-12(11)17-13/h2-5,10,14H,6-9H2,1H3.
What are the key properties of N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine?
N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71642311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).