2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide

C17H22ClN3O2S — CID 71729751

IUPAC2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H22ClN3O2S/c1-3-21(4-2)9-8-19-16(23)14-11-24-17(20-14)15(22)12-6-5-7-13(18)10-12/h5-7,10-11,15,22H,3-4,8-9H2,1-2H3,(H,19,23)
InChIKeyOQIGOBDUIBFFHD-UHFFFAOYSA-N
MW367.90 g/mol
LogP2.95
Rot. Bonds8

About 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide

2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 71729751) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID71729751
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCN(CC)CCNC(=O)c1csc(C(O)c2cccc(Cl)c2)n1
InChIInChI=1S/C17H22ClN3O2S/c1-3-21(4-2)9-8-19-16(23)14-11-24-17(20-14)15(22)12-6-5-7-13(18)10-12/h5-7,10-11,15,22H,3-4,8-9H2,1-2H3,(H,19,23)
InChIKeyOQIGOBDUIBFFHD-UHFFFAOYSA-N
XLogP2.95
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide (CID 71729751) is 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide is CCN(CC)CCNC(=O)c1csc(C(O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OQIGOBDUIBFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c1-3-21(4-2)9-8-19-16(23)14-11-24-17(20-14)15(22)12-6-5-7-13(18)10-12/h5-7,10-11,15,22H,3-4,8-9H2,1-2H3,(H,19,23).
What are the key properties of 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide?
2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 367.90 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-hydroxymethyl]-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71729751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).