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

C29H35N3O6S — CID 5011941

IUPACN-[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
SMILESCOc1ccc(CNC(=O)CC2c3nc(NC(=O)c4ccco4)sc3CC3C(C)(CO)C(O)CCC23C)cc1
InChIInChI=1S/C29H35N3O6S/c1-28-11-10-23(34)29(2,16-33)22(28)14-21-25(31-27(39-21)32-26(36)20-5-4-12-38-20)19(28)13-24(35)30-15-17-6-8-18(37-3)9-7-17/h4-9,12,19,22-23,33-34H,10-11,13-16H2,1-3H3,(H,30,35)(H,31,32,36)
InChIKeyUEMKTPGZQWAKTP-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.12
Rot. Bonds8

About 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

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 (PubChem CID 5011941) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID5011941
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC NameN-[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
SMILESCOc1ccc(CNC(=O)CC2c3nc(NC(=O)c4ccco4)sc3CC3C(C)(CO)C(O)CCC23C)cc1
InChIInChI=1S/C29H35N3O6S/c1-28-11-10-23(34)29(2,16-33)22(28)14-21-25(31-27(39-21)32-26(36)20-5-4-12-38-20)19(28)13-24(35)30-15-17-6-8-18(37-3)9-7-17/h4-9,12,19,22-23,33-34H,10-11,13-16H2,1-3H3,(H,30,35)(H,31,32,36)
InChIKeyUEMKTPGZQWAKTP-UHFFFAOYSA-N
XLogP4.12
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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]-4-methoxybenzamide
CID 3869506
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-(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-[(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-(cyclopentylamino)-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 5011935
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]morpholine-4-carboxamide
CID 3866105
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-[(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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CNC(=O)CC2c3nc(NC(=O)c4ccco4)sc3CC3C(C)(CO)C(O)CCC23C)cc1.
What is the InChIKey of 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?
The InChIKey is UEMKTPGZQWAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-28-11-10-23(34)29(2,16-33)22(28)14-21-25(31-27(39-21)32-26(36)20-5-4-12-38-20)19(28)13-24(35)30-15-17-6-8-18(37-3)9-7-17/h4-9,12,19,22-23,33-34H,10-11,13-16H2,1-3H3,(H,30,35)(H,31,32,36).
What are the key properties of 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?
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 has a molecular weight of 553.68 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5011941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).