(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C19H20ClN3O3S — CID 67285704

IUPAC(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCOc1nc(C(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2C(N)=O)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-19-22-14(16(27-19)11-4-3-5-12(20)8-11)18(25)23-13-7-6-10(9-13)15(23)17(21)24/h3-5,8,10,13,15H,2,6-7,9H2,1H3,(H2,21,24)/t10-,13-,15+/m0/s1
InChIKeyYNEGATBCTZUOTK-VZJVUDMVSA-N
MW405.91 g/mol
LogP3.34
Rot. Bonds5

About (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 67285704) has the molecular formula C19H20ClN3O3S and a molecular weight of 405.91 g/mol. Its IUPAC name is (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID67285704
Molecular FormulaC19H20ClN3O3S
Molecular Weight405.91 g/mol
Exact Mass405.09
IUPAC Name(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCCOc1nc(C(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2C(N)=O)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C19H20ClN3O3S/c1-2-26-19-22-14(16(27-19)11-4-3-5-12(20)8-11)18(25)23-13-7-6-10(9-13)15(23)17(21)24/h3-5,8,10,13,15H,2,6-7,9H2,1H3,(H2,21,24)/t10-,13-,15+/m0/s1
InChIKeyYNEGATBCTZUOTK-VZJVUDMVSA-N
XLogP3.34
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 67285704) is (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CCOc1nc(C(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2C(N)=O)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is YNEGATBCTZUOTK-VZJVUDMVSA-N. The full InChI is InChI=1S/C19H20ClN3O3S/c1-2-26-19-22-14(16(27-19)11-4-3-5-12(20)8-11)18(25)23-13-7-6-10(9-13)15(23)17(21)24/h3-5,8,10,13,15H,2,6-7,9H2,1H3,(H2,21,24)/t10-,13-,15+/m0/s1.
What are the key properties of (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-2-[5-(3-chlorophenyl)-2-ethoxy-1,3-thiazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 67285704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).