4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide

C16H21N3OS2 — CID 129327601

IUPAC4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ncsc1C(=O)N(C)C[C@@H]1CCCc2sc(C)nc21
InChIInChI=1S/C16H21N3OS2/c1-4-12-15(21-9-17-12)16(20)19(3)8-11-6-5-7-13-14(11)18-10(2)22-13/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyABAHEQCKFKIQIR-NSHDSACASA-N
MW335.50 g/mol
LogP3.66
Rot. Bonds4

About 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide

4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 129327601) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID129327601
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide
SMILESCCc1ncsc1C(=O)N(C)C[C@@H]1CCCc2sc(C)nc21
InChIInChI=1S/C16H21N3OS2/c1-4-12-15(21-9-17-12)16(20)19(3)8-11-6-5-7-13-14(11)18-10(2)22-13/h9,11H,4-8H2,1-3H3/t11-/m0/s1
InChIKeyABAHEQCKFKIQIR-NSHDSACASA-N
XLogP3.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide (CID 129327601) is 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide is CCc1ncsc1C(=O)N(C)C[C@@H]1CCCc2sc(C)nc21.
What is the InChIKey of 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is ABAHEQCKFKIQIR-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-12-15(21-9-17-12)16(20)19(3)8-11-6-5-7-13-14(11)18-10(2)22-13/h9,11H,4-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide?
4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 335.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methyl-N-[[(4S)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129327601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).