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

C16H23N3S — CID 106620444

IUPACN-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine
SMILESCCCCN(CC1CCCN1)c1snc2ccccc12
InChIInChI=1S/C16H23N3S/c1-2-3-11-19(12-13-7-6-10-17-13)16-14-8-4-5-9-15(14)18-20-16/h4-5,8-9,13,17H,2-3,6-7,10-12H2,1H3
InChIKeyWZCNRXUAOYEVFR-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.65
Rot. Bonds6

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

N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine (PubChem CID 106620444) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine
PubChem CID106620444
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC NameN-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine
SMILESCCCCN(CC1CCCN1)c1snc2ccccc12
InChIInChI=1S/C16H23N3S/c1-2-3-11-19(12-13-7-6-10-17-13)16-14-8-4-5-9-15(14)18-20-16/h4-5,8-9,13,17H,2-3,6-7,10-12H2,1H3
InChIKeyWZCNRXUAOYEVFR-UHFFFAOYSA-N
XLogP3.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 64585394
N-cyclopropyl-N-(piperidin-2-ylmethyl)-2,1-benzothiazol-3-amine
CID 106641159
N-butyl-N-[[(2S)-piperidin-2-yl]methyl]aniline
CID 112736831
N-butyl-6-ethoxy-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620441
N-butyl-3-chloro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620455
6-[butyl(pyrrolidin-2-ylmethyl)amino]pyridine-2-carboxamide
CID 106620470
N-propyl-N-(pyrrolidin-2-ylmethyl)isoquinolin-1-amine
CID 106619613
6-[butyl(pyrrolidin-2-ylmethyl)amino]pyridazine-3-carboxamide
CID 106620429
N-butyl-4,6-dimethoxy-N-(pyrrolidin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 106620394
N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106620257
2-[pyrrolidin-2-ylmethyl(quinolin-4-yl)amino]ethanol
CID 106621399
4-[ethyl(pyrrolidin-2-ylmethyl)amino]cinnoline-3-carbonitrile
CID 106619154

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine (CID 106620444) is N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine is CCCCN(CC1CCCN1)c1snc2ccccc12.
What is the InChIKey of N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine?
The InChIKey is WZCNRXUAOYEVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-2-3-11-19(12-13-7-6-10-17-13)16-14-8-4-5-9-15(14)18-20-16/h4-5,8-9,13,17H,2-3,6-7,10-12H2,1H3.
What are the key properties of N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine?
N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine has a molecular weight of 289.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(pyrrolidin-2-ylmethyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 106620444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).