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

C23H39N3O4S — CID 3724611

IUPAC2-[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
SMILESCCCCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NCCOC
InChIInChI=1S/C23H39N3O4S/c1-5-6-9-25-21-26-20-15(12-19(29)24-10-11-30-4)22(2)8-7-18(28)23(3,14-27)17(22)13-16(20)31-21/h15,17-18,27-28H,5-14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyDFZABXGZNYQXHA-UHFFFAOYSA-N
MW453.65 g/mol
LogP2.92
Rot. Bonds10

About 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

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 (PubChem CID 3724611) has the molecular formula C23H39N3O4S and a molecular weight of 453.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID3724611
Molecular FormulaC23H39N3O4S
Molecular Weight453.65 g/mol
Exact Mass453.27
IUPAC Name2-[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
SMILESCCCCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NCCOC
InChIInChI=1S/C23H39N3O4S/c1-5-6-9-25-21-26-20-15(12-19(29)24-10-11-30-4)22(2)8-7-18(28)23(3,14-27)17(22)13-16(20)31-21/h15,17-18,27-28H,5-14H2,1-4H3,(H,24,29)(H,25,26)
InChIKeyDFZABXGZNYQXHA-UHFFFAOYSA-N
XLogP2.92
TPSA103.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883137
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883169
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
2,6-difluoro-N-[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]benzamide
CID 5007022
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-[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
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-thiophen-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883179
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 3858651
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
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]cyclobutanecarboxamide
CID 4585157
2-[[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(4-methoxybenzoyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]amino]ethyl-dimethylazanium
CID 11882932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCNc1nc2c(s1)CC1C(C)(CO)C(O)CCC1(C)C2CC(=O)NCCOC.
What is the InChIKey of 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?
The InChIKey is DFZABXGZNYQXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O4S/c1-5-6-9-25-21-26-20-15(12-19(29)24-10-11-30-4)22(2)8-7-18(28)23(3,14-27)17(22)13-16(20)31-21/h15,17-18,27-28H,5-14H2,1-4H3,(H,24,29)(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 453.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3724611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).