3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide

C21H28N2O4S — CID 7951684

IUPAC3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4S/c1-5-25-16-11-14(12-17(26-6-2)19(16)27-7-3)20(24)23-21-22-15-9-8-13(4)10-18(15)28-21/h11-13H,5-10H2,1-4H3,(H,22,23,24)/t13-/m0/s1
InChIKeyTXUNVVWTYSDBHC-ZDUSSCGKSA-N
MW404.53 g/mol
LogP4.72
Rot. Bonds8

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

3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 7951684) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID7951684
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
SMILESCCOc1cc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc(OCC)c1OCC
InChIInChI=1S/C21H28N2O4S/c1-5-25-16-11-14(12-17(26-6-2)19(16)27-7-3)20(24)23-21-22-15-9-8-13(4)10-18(15)28-21/h11-13H,5-10H2,1-4H3,(H,22,23,24)/t13-/m0/s1
InChIKeyTXUNVVWTYSDBHC-ZDUSSCGKSA-N
XLogP4.72
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide with MolForge

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Related Compounds

3,5-dimethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 959053
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-propoxybenzamide
CID 42279683
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-(diethylamino)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 6936066
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 24592005
3,4,5-triethoxy-N-(5-ethylsulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 90532439
3-butoxy-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 17011098
6-methyl-2-[(3,4,5-triethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3148545
3,4,5-triethoxy-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108750793

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide (CID 7951684) is 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is CCOc1cc(C(=O)Nc2nc3c(s2)C[C@@H](C)CC3)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is TXUNVVWTYSDBHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-25-16-11-14(12-17(26-6-2)19(16)27-7-3)20(24)23-21-22-15-9-8-13(4)10-18(15)28-21/h11-13H,5-10H2,1-4H3,(H,22,23,24)/t13-/m0/s1.
What are the key properties of 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide?
3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 404.53 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 7951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).