(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide

C17H21N3O4S2 — CID 129347329

IUPAC(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cccc(OCc3cscn3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S2/c1-13-8-20(5-6-26(22,23)11-13)17(21)19-14-3-2-4-16(7-14)24-9-15-10-25-12-18-15/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyGFHBLETVCVIDAJ-ZDUSSCGKSA-N
MW395.51 g/mol
LogP2.62
Rot. Bonds4

About (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide

(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide (PubChem CID 129347329) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
PubChem CID129347329
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC Name(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2cccc(OCc3cscn3)c2)CCS(=O)(=O)C1
InChIInChI=1S/C17H21N3O4S2/c1-13-8-20(5-6-26(22,23)11-13)17(21)19-14-3-2-4-16(7-14)24-9-15-10-25-12-18-15/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyGFHBLETVCVIDAJ-ZDUSSCGKSA-N
XLogP2.62
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrrolidine-1-carboxamide
CID 60615827
4-(2-oxo-2-pyrrolidin-1-ylacetyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56567793
4-(oxolane-2-carbonyl)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56568213
4-[(4-methoxyphenyl)methyl]-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]piperazine-1-carboxamide
CID 56568081
4-(1,3-thiazol-4-ylmethoxy)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]benzamide
CID 86878089
1-cyclopentyl-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 60616655
1-(1-methylsulfonylpiperidin-3-yl)-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 56568082
N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119872092
N-[3-(cyclopropanecarbonylamino)phenyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 46568531
azetidin-1-yl-[3-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 134041483
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[3-(1,3-thiazol-4-ylmethoxy)phenyl]urea
CID 166193918
3-methoxy-N-[3-(2-methoxyethoxy)phenyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55878725

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide?
The IUPAC name of (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide (CID 129347329) is (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide?
The canonical SMILES for (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide is C[C@H]1CN(C(=O)Nc2cccc(OCc3cscn3)c2)CCS(=O)(=O)C1.
What is the InChIKey of (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide?
The InChIKey is GFHBLETVCVIDAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-13-8-20(5-6-26(22,23)11-13)17(21)19-14-3-2-4-16(7-14)24-9-15-10-25-12-18-15/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide?
(6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-1,1-dioxo-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 129347329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).