N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine

C17H31N3S — CID 61475019

IUPACN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)CN1CCCC1
InChIInChI=1S/C17H31N3S/c1-12(11-20-9-7-8-10-20)18-13(2)15-14(3)19-16(21-15)17(4,5)6/h12-13,18H,7-11H2,1-6H3
InChIKeyRMWOTWFYIYZJIF-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.88
Rot. Bonds5

About N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine (PubChem CID 61475019) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
PubChem CID61475019
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)CN1CCCC1
InChIInChI=1S/C17H31N3S/c1-12(11-20-9-7-8-10-20)18-13(2)15-14(3)19-16(21-15)17(4,5)6/h12-13,18H,7-11H2,1-6H3
InChIKeyRMWOTWFYIYZJIF-UHFFFAOYSA-N
XLogP3.88
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine?
The IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine (CID 61475019) is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine?
The canonical SMILES for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine is Cc1nc(C(C)(C)C)sc1C(C)NC(C)CN1CCCC1.
What is the InChIKey of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine?
The InChIKey is RMWOTWFYIYZJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c1-12(11-20-9-7-8-10-20)18-13(2)15-14(3)19-16(21-15)17(4,5)6/h12-13,18H,7-11H2,1-6H3.
What are the key properties of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine?
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine has a molecular weight of 309.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine is sourced from PubChem (CID 61475019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).