N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide

C30H43N3O5S — CID 3744993

IUPACN-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1CNC(=O)CC1c2nc(NC(=O)CC(C)(C)C)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C30H43N3O5S/c1-28(2,3)15-25(37)32-27-33-26-19(13-24(36)31-16-18-9-7-8-10-20(18)38-6)29(4)12-11-23(35)30(5,17-34)22(29)14-21(26)39-27/h7-10,19,22-23,34-35H,11-17H2,1-6H3,(H,31,36)(H,32,33,37)
InChIKeyDQIFEGHFJGMOMQ-UHFFFAOYSA-N
MW557.76 g/mol
LogP4.65
Rot. Bonds8

About N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide

N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 3744993) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
PubChem CID3744993
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC NameN-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
SMILESCOc1ccccc1CNC(=O)CC1c2nc(NC(=O)CC(C)(C)C)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C30H43N3O5S/c1-28(2,3)15-25(37)32-27-33-26-19(13-24(36)31-16-18-9-7-8-10-20(18)38-6)29(4)12-11-23(35)30(5,17-34)22(29)14-21(26)39-27/h7-10,19,22-23,34-35H,11-17H2,1-6H3,(H,31,36)(H,32,33,37)
InChIKeyDQIFEGHFJGMOMQ-UHFFFAOYSA-N
XLogP4.65
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]-3,3-dimethylbutanamide
CID 11867048
N-[4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3809389
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3417013
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(3,5-difluorophenyl)methyl]acetamide
CID 11882982
2-[7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
CID 3741264
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-[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-[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
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-[(4-methoxyphenyl)methyl]acetamide
CID 4658230
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-[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

Frequently Asked Questions

What is the IUPAC name of N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide (CID 3744993) is N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is COc1ccccc1CNC(=O)CC1c2nc(NC(=O)CC(C)(C)C)sc2CC2C(C)(CO)C(O)CCC12C.
What is the InChIKey of N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is DQIFEGHFJGMOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-28(2,3)15-25(37)32-27-33-26-19(13-24(36)31-16-18-9-7-8-10-20(18)38-6)29(4)12-11-23(35)30(5,17-34)22(29)14-21(26)39-27/h7-10,19,22-23,34-35H,11-17H2,1-6H3,(H,31,36)(H,32,33,37).
What are the key properties of N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide?
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 557.76 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 3744993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).