7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine

C14H18ClN3S — CID 60857378

IUPAC7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCCN1CCC(CNc2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C14H18ClN3S/c1-2-18-7-6-10(9-18)8-16-14-17-12-5-3-4-11(15)13(12)19-14/h3-5,10H,2,6-9H2,1H3,(H,16,17)
InChIKeyKDJGXSQFPVMPCN-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.70
Rot. Bonds4

About 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine

7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 60857378) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
PubChem CID60857378
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine
SMILESCCN1CCC(CNc2nc3cccc(Cl)c3s2)C1
InChIInChI=1S/C14H18ClN3S/c1-2-18-7-6-10(9-18)8-16-14-17-12-5-3-4-11(15)13(12)19-14/h3-5,10H,2,6-9H2,1H3,(H,16,17)
InChIKeyKDJGXSQFPVMPCN-UHFFFAOYSA-N
XLogP3.70
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142498
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-amine
CID 83153002
6-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-2,6-diamine
CID 80646581
N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55140262
N-[(1-ethylpiperidin-4-yl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65169706
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80775529
ethyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526554
5-chloro-4-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80789803
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294732
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,6-dimethylpyrimidin-4-amine
CID 54939293
6-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methyl-2-propylpyrimidin-4-amine
CID 80970244
7-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106375161

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine (CID 60857378) is 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine is CCN1CCC(CNc2nc3cccc(Cl)c3s2)C1.
What is the InChIKey of 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is KDJGXSQFPVMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-2-18-7-6-10(9-18)8-16-14-17-12-5-3-4-11(15)13(12)19-14/h3-5,10H,2,6-9H2,1H3,(H,16,17).
What are the key properties of 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine?
7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 295.84 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 60857378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).