N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide

C29H40N4O4S — CID 11879504

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCCCC4)nc3[C@@H](CC(=O)NCc3cccnc3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C29H40N4O4S/c1-28-11-10-23(35)29(2,17-34)22(28)14-21-25(20(28)13-24(36)31-16-18-7-6-12-30-15-18)32-27(38-21)33-26(37)19-8-4-3-5-9-19/h6-7,12,15,19-20,22-23,34-35H,3-5,8-11,13-14,16-17H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyVBMQUPDXLLVKSI-RUMONJKUSA-N
MW540.73 g/mol
LogP4.18
Rot. Bonds7

About N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 11879504) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID11879504
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCCCC4)nc3[C@@H](CC(=O)NCc3cccnc3)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C29H40N4O4S/c1-28-11-10-23(35)29(2,17-34)22(28)14-21-25(20(28)13-24(36)31-16-18-7-6-12-30-15-18)32-27(38-21)33-26(37)19-8-4-3-5-9-19/h6-7,12,15,19-20,22-23,34-35H,3-5,8-11,13-14,16-17H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1
InChIKeyVBMQUPDXLLVKSI-RUMONJKUSA-N
XLogP4.18
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide (CID 11879504) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)C4CCCCC4)nc3[C@@H](CC(=O)NCc3cccnc3)[C@]2(C)CC[C@H]1O.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is VBMQUPDXLLVKSI-RUMONJKUSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-28-11-10-23(35)29(2,17-34)22(28)14-21-25(20(28)13-24(36)31-16-18-7-6-12-30-15-18)32-27(38-21)33-26(37)19-8-4-3-5-9-19/h6-7,12,15,19-20,22-23,34-35H,3-5,8-11,13-14,16-17H2,1-2H3,(H,31,36)(H,32,33,37)/t20-,22+,23-,28+,29+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 540.73 g/mol, XLogP of 4.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 11879504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).