1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

C14H19N3S — CID 82191887

IUPAC1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESCC(C)c1cccc2sc(N3CCC(N)C3)nc12
InChIInChI=1S/C14H19N3S/c1-9(2)11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(15)8-17/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyDTMCMEFMNIJXEV-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.96
Rot. Bonds2

About 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine

1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (PubChem CID 82191887) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
PubChem CID82191887
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
SMILESCC(C)c1cccc2sc(N3CCC(N)C3)nc12
InChIInChI=1S/C14H19N3S/c1-9(2)11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(15)8-17/h3-5,9-10H,6-8,15H2,1-2H3
InChIKeyDTMCMEFMNIJXEV-UHFFFAOYSA-N
XLogP2.96
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037
N,1-dimethyl-N-[1-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperidin-3-yl]pyrazole-4-carboxamide
CID 175651238
1-[6-(2-methylpropoxy)-1,3-benzothiazol-2-yl]pyrrolidin-3-amine
CID 82191912
2,4-di(propan-2-yl)-1,3-benzothiazole;thiohydroxylamine
CID 19850946
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
(3aR,7aS)-5-(4-methyl-1,3-benzothiazol-2-yl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 138018773
(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
CID 165433200
1-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)piperidin-4-amine
CID 82192162
N-cyclohexyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 82549483
4-methyl-2-[3-[(6-methylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-1,3-benzothiazole
CID 163353159
2-(3,4-dimethylphenyl)-1-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 16938729
(3R)-1-(5-nitro-1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 71643790

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine (CID 82191887) is 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is CC(C)c1cccc2sc(N3CCC(N)C3)nc12.
What is the InChIKey of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
The InChIKey is DTMCMEFMNIJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9(2)11-4-3-5-12-13(11)16-14(18-12)17-7-6-10(15)8-17/h3-5,9-10H,6-8,15H2,1-2H3.
What are the key properties of 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine?
1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine has a molecular weight of 261.39 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yl-1,3-benzothiazol-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 82191887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).