(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

C23H24N2O4S2 — CID 70024183

IUPAC(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESC[C@@H]1S[C@@H](C(=O)Nc2ccc(CN3CCSC3)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C23H24N2O4S2/c1-14-22(26)18-10-20-19(28-13-29-20)8-16(18)9-21(31-14)23(27)24-17-4-2-15(3-5-17)11-25-6-7-30-12-25/h2-5,8,10,14,21H,6-7,9,11-13H2,1H3,(H,24,27)/t14-,21+/m0/s1
InChIKeySTOOCXRFWYDIPS-LHSJRXKWSA-N
MW456.59 g/mol
LogP3.79
Rot. Bonds4

About (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide

(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (PubChem CID 70024183) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.

Molecular Properties

Compound Name(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
PubChem CID70024183
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
SMILESC[C@@H]1S[C@@H](C(=O)Nc2ccc(CN3CCSC3)cc2)Cc2cc3c(cc2C1=O)OCO3
InChIInChI=1S/C23H24N2O4S2/c1-14-22(26)18-10-20-19(28-13-29-20)8-16(18)9-21(31-14)23(27)24-17-4-2-15(3-5-17)11-25-6-7-30-12-25/h2-5,8,10,14,21H,6-7,9,11-13H2,1H3,(H,24,27)/t14-,21+/m0/s1
InChIKeySTOOCXRFWYDIPS-LHSJRXKWSA-N
XLogP3.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R,8S)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 11155958
(6R,8S)-N-[4-(diethoxyphosphorylmethyl)phenyl]-8-methyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide
CID 90868549
(1S)-2-amino-1-phenylpropane-1,3-diol;(6S,8S)-8-methyl-9-oxo-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxylic acid
CID 67597202
6-methyl-8,9-dihydrothiepino[4,5-f][1,3]benzodioxol-5-one
CID 142631341
methyl (6S,8R)-6-ethyl-5-oxo-8,9-dihydrothiepino[4,5-f][1,3]benzodioxole-8-carboxylate
CID 10828611
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
CID 3072686

Frequently Asked Questions

What is the IUPAC name of (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The IUPAC name of (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide (CID 70024183) is (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide.
What is the SMILES notation for (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The canonical SMILES for (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is C[C@@H]1S[C@@H](C(=O)Nc2ccc(CN3CCSC3)cc2)Cc2cc3c(cc2C1=O)OCO3.
What is the InChIKey of (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
The InChIKey is STOOCXRFWYDIPS-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c1-14-22(26)18-10-20-19(28-13-29-20)8-16(18)9-21(31-14)23(27)24-17-4-2-15(3-5-17)11-25-6-7-30-12-25/h2-5,8,10,14,21H,6-7,9,11-13H2,1H3,(H,24,27)/t14-,21+/m0/s1.
What are the key properties of (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide?
(6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-8-methyl-9-oxo-N-[4-(1,3-thiazolidin-3-ylmethyl)phenyl]-5,6-dihydrothiepino[4,5-f][1,3]benzodioxole-6-carboxamide is sourced from PubChem (CID 70024183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).