N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C16H27N3S — CID 83221890

IUPACN-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(N3C(C)CCC3CC)nc21
InChIInChI=1S/C16H27N3S/c1-4-12-10-9-11(3)19(12)16-18-15-13(17-5-2)7-6-8-14(15)20-16/h11-13,17H,4-10H2,1-3H3
InChIKeyKYQCEICKXQOEMB-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.90
Rot. Bonds4

About N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 83221890) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID83221890
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(N3C(C)CCC3CC)nc21
InChIInChI=1S/C16H27N3S/c1-4-12-10-9-11(3)19(12)16-18-15-13(17-5-2)7-6-8-14(15)20-16/h11-13,17H,4-10H2,1-3H3
InChIKeyKYQCEICKXQOEMB-UHFFFAOYSA-N
XLogP3.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 83221890) is N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(N3C(C)CCC3CC)nc21.
What is the InChIKey of N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is KYQCEICKXQOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-4-12-10-9-11(3)19(12)16-18-15-13(17-5-2)7-6-8-14(15)20-16/h11-13,17H,4-10H2,1-3H3.
What are the key properties of N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 293.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-ethyl-5-methylpyrrolidin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 83221890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).