2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide

C27H32N4O3S — CID 3731302

IUPAC2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)Nc3ccccc3)c3nc(Nc4cccnc4)sc3CC12
InChIInChI=1S/C27H32N4O3S/c1-26-11-10-22(33)27(2,16-32)21(26)14-20-24(31-25(35-20)30-18-9-6-12-28-15-18)19(26)13-23(34)29-17-7-4-3-5-8-17/h3-9,12,15,19,21-22,32-33H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyUGMRVUOPDCMEQC-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.73
Rot. Bonds6

About 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide (PubChem CID 3731302) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide
PubChem CID3731302
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide
SMILESCC1(CO)C(O)CCC2(C)C(CC(=O)Nc3ccccc3)c3nc(Nc4cccnc4)sc3CC12
InChIInChI=1S/C27H32N4O3S/c1-26-11-10-22(33)27(2,16-32)21(26)14-20-24(31-25(35-20)30-18-9-6-12-28-15-18)19(26)13-23(34)29-17-7-4-3-5-8-17/h3-9,12,15,19,21-22,32-33H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyUGMRVUOPDCMEQC-UHFFFAOYSA-N
XLogP4.73
TPSA107.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide with MolForge

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Related Compounds

N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3677316
N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide
CID 4983474
2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 4646190
N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 3854663
2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3789350
N-[7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 3709998
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-4-[2-(3-hydroxyanilino)-2-oxoethyl]-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 11883101
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3575207
2-[2-(2,5-dimethoxyanilino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 3609698
2-[(4S,4aR,7R,8R,8aS)-2-(benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-cyclohexylacetamide
CID 41184605
2-[7-hydroxy-2-(3-hydroxyanilino)-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 3596559
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(prop-2-enylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7135306

Frequently Asked Questions

What is the IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide (CID 3731302) is 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide is CC1(CO)C(O)CCC2(C)C(CC(=O)Nc3ccccc3)c3nc(Nc4cccnc4)sc3CC12.
What is the InChIKey of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide?
The InChIKey is UGMRVUOPDCMEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-26-11-10-22(33)27(2,16-32)21(26)14-20-24(31-25(35-20)30-18-9-6-12-28-15-18)19(26)13-23(34)29-17-7-4-3-5-8-17/h3-9,12,15,19,21-22,32-33H,10-11,13-14,16H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide?
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide has a molecular weight of 492.65 g/mol, XLogP of 4.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide is sourced from PubChem (CID 3731302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).