N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide

C23H35N3O2S2 — CID 157247089

IUPACN-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)[C@H]1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H35N3O2S2/c1-15-18(16(2)25-30(27)23(3,4)5)13-19-20(24-22(29-19)26(6)7)21(15)28-14-17-11-9-8-10-12-17/h8-12,15,18-21H,13-14H2,1-7H3/t15-,18+,19+,20+,21+,30?/m1/s1
InChIKeyGKQDYJWPMXNJMR-LTPJIUOTSA-N
MW449.69 g/mol
LogP4.55
Rot. Bonds5

About N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide

N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 157247089) has the molecular formula C23H35N3O2S2 and a molecular weight of 449.69 g/mol. Its IUPAC name is N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID157247089
Molecular FormulaC23H35N3O2S2
Molecular Weight449.69 g/mol
Exact Mass449.22
IUPAC NameN-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESCC(=NS(=O)C(C)(C)C)[C@H]1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C23H35N3O2S2/c1-15-18(16(2)25-30(27)23(3,4)5)13-19-20(24-22(29-19)26(6)7)21(15)28-14-17-11-9-8-10-12-17/h8-12,15,18-21H,13-14H2,1-7H3/t15-,18+,19+,20+,21+,30?/m1/s1
InChIKeyGKQDYJWPMXNJMR-LTPJIUOTSA-N
XLogP4.55
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.69
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(3aR,4S,5R,6S,7aS)-6-ethyl-N,N,5-trimethyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-amine;ethane;methanethiol
CID 162023529
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-4,5-diol;(1R,2S,3S,4R,5S)-2-amino-5-ethyl-4-methyl-3-phenylmethoxycyclohexan-1-ol;ethane
CID 160517665
2-[(3aR,5R,6R,7aR)-2-(dimethylamino)-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanol
CID 69083599
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol;(3aR,5R,6R,7S,7aR)-5-(2-fluoroethyl)-N,N,6-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine;trichloroborane
CID 159623589
tert-butyl N-[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123961783
[(3aR,5S,6R,7S,7aR)-5-acetyl-7-fluoro-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152220
(3aR,5S,6S,7R,7aR)-5-[(1R)-2,2-difluoro-1-phenylmethoxyethyl]-N,N-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-amine
CID 69086109
tert-butyl N-[(3aR,5S,6S,7R,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-methylcarbamate
CID 123381935
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
[(3aR,5S,6R,7S,7aR)-7-fluoro-5-formyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 88540903
[(3aR,5R,6R,7R,7aR)-7-fluoro-5-(1-hydroxyethyl)-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-methylcarbamic acid
CID 71152408
1-[(3aR,5S,6S,7R,7aR)-2-(dimethylamino)-6,7-bis[(4-methoxyphenyl)methoxy]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]ethanone
CID 69082386

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 157247089) is N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide is CC(=NS(=O)C(C)(C)C)[C@H]1C[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is GKQDYJWPMXNJMR-LTPJIUOTSA-N. The full InChI is InChI=1S/C23H35N3O2S2/c1-15-18(16(2)25-30(27)23(3,4)5)13-19-20(24-22(29-19)26(6)7)21(15)28-14-17-11-9-8-10-12-17/h8-12,15,18-21H,13-14H2,1-7H3/t15-,18+,19+,20+,21+,30?/m1/s1.
What are the key properties of N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide?
N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 449.69 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aR,4S,5R,6S,7aS)-2-(dimethylamino)-5-methyl-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157247089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).