2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide

C25H37N3O4S — CID 162900826

IUPAC2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCNc1nc2c(s1)C[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1
InChIInChI=1S/C25H37N3O4S/c1-4-5-10-26-23-28-22-17(12-21(31)27-14-16-7-6-11-32-16)24(2)9-8-20(30)25(3,15-29)19(24)13-18(22)33-23/h6-7,11,17,19-20,29-30H,4-5,8-10,12-15H2,1-3H3,(H,26,28)(H,27,31)/t17-,19-,20-,24+,25+/m1/s1
InChIKeyCALIITZYMHRZCC-APBBPBINSA-N
MW475.66 g/mol
LogP4.07
Rot. Bonds9

About 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide

2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 162900826) has the molecular formula C25H37N3O4S and a molecular weight of 475.66 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID162900826
Molecular FormulaC25H37N3O4S
Molecular Weight475.66 g/mol
Exact Mass475.25
IUPAC Name2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCCCCNc1nc2c(s1)C[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1
InChIInChI=1S/C25H37N3O4S/c1-4-5-10-26-23-28-22-17(12-21(31)27-14-16-7-6-11-32-16)24(2)9-8-20(30)25(3,15-29)19(24)13-18(22)33-23/h6-7,11,17,19-20,29-30H,4-5,8-10,12-15H2,1-3H3,(H,26,28)(H,27,31)/t17-,19-,20-,24+,25+/m1/s1
InChIKeyCALIITZYMHRZCC-APBBPBINSA-N
XLogP4.07
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
CID 11885058
2-[2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 3724611
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3310012
N-[(4S,4aR,7R,8R,8aS)-4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883066
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883078
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 5011941
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883083
N-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3711091
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3788616
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
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3730452
N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3856098

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide (CID 162900826) is 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide is CCCCNc1nc2c(s1)C[C@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is CALIITZYMHRZCC-APBBPBINSA-N. The full InChI is InChI=1S/C25H37N3O4S/c1-4-5-10-26-23-28-22-17(12-21(31)27-14-16-7-6-11-32-16)24(2)9-8-20(30)25(3,15-29)19(24)13-18(22)33-23/h6-7,11,17,19-20,29-30H,4-5,8-10,12-15H2,1-3H3,(H,26,28)(H,27,31)/t17-,19-,20-,24+,25+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 475.66 g/mol, XLogP of 4.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 162900826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).