(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

C17H28N4OS — CID 56706732

IUPAC(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C17H28N4OS/c1-3-20(4-2)17(22)14-9-12(18)10-21(14)11-16-19-13-7-5-6-8-15(13)23-16/h12,14H,3-11,18H2,1-2H3/t12-,14+/m1/s1
InChIKeyGNRDOPVGWIKJHC-OCCSQVGLSA-N
MW336.51 g/mol
LogP1.79
Rot. Bonds5

About (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 56706732) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID56706732
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1Cc1nc2c(s1)CCCC2
InChIInChI=1S/C17H28N4OS/c1-3-20(4-2)17(22)14-9-12(18)10-21(14)11-16-19-13-7-5-6-8-15(13)23-16/h12,14H,3-11,18H2,1-2H3/t12-,14+/m1/s1
InChIKeyGNRDOPVGWIKJHC-OCCSQVGLSA-N
XLogP1.79
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide (CID 56706732) is (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1Cc1nc2c(s1)CCCC2.
What is the InChIKey of (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is GNRDOPVGWIKJHC-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-3-20(4-2)17(22)14-9-12(18)10-21(14)11-16-19-13-7-5-6-8-15(13)23-16/h12,14H,3-11,18H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 336.51 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N,N-diethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56706732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).