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

C27H37N3O3S — CID 7135306

IUPAC2-[(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
SMILESC=CCNc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H37N3O3S/c1-5-13-28-25-30-24-19(14-23(33)29-17(2)18-9-7-6-8-10-18)26(3)12-11-22(32)27(4,16-31)21(26)15-20(24)34-25/h5-10,17,19,21-22,31-32H,1,11-16H2,2-4H3,(H,28,30)(H,29,33)/t17-,19-,21+,22-,26+,27+/m1/s1
InChIKeySYYCNHPFIGQBKO-CFFZMUGCSA-N
MW483.68 g/mol
LogP4.42
Rot. Bonds8

About 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

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 (PubChem CID 7135306) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID7135306
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name2-[(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
SMILESC=CCNc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H37N3O3S/c1-5-13-28-25-30-24-19(14-23(33)29-17(2)18-9-7-6-8-10-18)26(3)12-11-22(32)27(4,16-31)21(26)15-20(24)34-25/h5-10,17,19,21-22,31-32H,1,11-16H2,2-4H3,(H,28,30)(H,29,33)/t17-,19-,21+,22-,26+,27+/m1/s1
InChIKeySYYCNHPFIGQBKO-CFFZMUGCSA-N
XLogP4.42
TPSA94.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-(butylamino)-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 3419320
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-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3690427
2,6-difluoro-N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
CID 5007355
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-(2-methoxyethyl)acetamide
CID 11883193
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 7135183
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-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-propan-2-ylacetamide
CID 11867018
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3526121
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
prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
CID 11885055
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SYYCNHPFIGQBKO-CFFZMUGCSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-5-13-28-25-30-24-19(14-23(33)29-17(2)18-9-7-6-8-10-18)26(3)12-11-22(32)27(4,16-31)21(26)15-20(24)34-25/h5-10,17,19,21-22,31-32H,1,11-16H2,2-4H3,(H,28,30)(H,29,33)/t17-,19-,21+,22-,26+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.68 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).