1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

C33H46N4O5S — CID 3570477

IUPAC1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C33H46N4O5S/c1-31(2,3)21-8-6-20(7-9-21)29(42)36-30-35-27-22(16-26(40)37-14-11-19(12-15-37)28(34)41)32(4)13-10-25(39)33(5,18-38)24(32)17-23(27)43-30/h6-9,19,22,24-25,38-39H,10-18H2,1-5H3,(H2,34,41)(H,35,36,42)
InChIKeyHCMHHBWLMLSWIW-UHFFFAOYSA-N
MW610.82 g/mol
LogP4.22
Rot. Bonds6

About 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide

1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (PubChem CID 3570477) has the molecular formula C33H46N4O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
PubChem CID3570477
Molecular FormulaC33H46N4O5S
Molecular Weight610.82 g/mol
Exact Mass610.32
IUPAC Name1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)N2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C33H46N4O5S/c1-31(2,3)21-8-6-20(7-9-21)29(42)36-30-35-27-22(16-26(40)37-14-11-19(12-15-37)28(34)41)32(4)13-10-25(39)33(5,18-38)24(32)17-23(27)43-30/h6-9,19,22,24-25,38-39H,10-18H2,1-5H3,(H2,34,41)(H,35,36,42)
InChIKeyHCMHHBWLMLSWIW-UHFFFAOYSA-N
XLogP4.22
TPSA145.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[2-[(3-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3609430
1-[2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-methylsulfanylacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 11886533
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
1-[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]acetyl]piperidine-4-carboxamide
CID 11882978
1-[2-[2-(hexanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide
CID 3594470
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 5162208
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-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3869507
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 11882945
N-[(4S,4aR,7R,8R,8aS)-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]-4-fluorobenzamide
CID 44716858
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)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
CID 11882863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide (CID 3570477) is 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)N2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is HCMHHBWLMLSWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O5S/c1-31(2,3)21-8-6-20(7-9-21)29(42)36-30-35-27-22(16-26(40)37-14-11-19(12-15-37)28(34)41)32(4)13-10-25(39)33(5,18-38)24(32)17-23(27)43-30/h6-9,19,22,24-25,38-39H,10-18H2,1-5H3,(H2,34,41)(H,35,36,42).
What are the key properties of 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide?
1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 610.82 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-tert-butylbenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 3570477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).