N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

C25H36N4O3S — CID 3677316

IUPACN,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCCN(CC)C(=O)CC1c2nc(Nc3cccnc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C25H36N4O3S/c1-5-29(6-2)21(32)12-17-22-18(33-23(28-22)27-16-8-7-11-26-14-16)13-19-24(17,3)10-9-20(31)25(19,4)15-30/h7-8,11,14,17,19-20,30-31H,5-6,9-10,12-13,15H2,1-4H3,(H,27,28)
InChIKeyIAEKXQBVMAKSHL-UHFFFAOYSA-N
MW472.66 g/mol
LogP3.96
Rot. Bonds7

About N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (PubChem CID 3677316) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
PubChem CID3677316
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCCN(CC)C(=O)CC1c2nc(Nc3cccnc3)sc2CC2C(C)(CO)C(O)CCC12C
InChIInChI=1S/C25H36N4O3S/c1-5-29(6-2)21(32)12-17-22-18(33-23(28-22)27-16-8-7-11-26-14-16)13-19-24(17,3)10-9-20(31)25(19,4)15-30/h7-8,11,14,17,19-20,30-31H,5-6,9-10,12-13,15H2,1-4H3,(H,27,28)
InChIKeyIAEKXQBVMAKSHL-UHFFFAOYSA-N
XLogP3.96
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide with MolForge

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Related Compounds

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-phenylacetamide
CID 3731302
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 162807307
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-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 162813103
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,N-diethylacetamide
CID 4983176
2-[(4R,4aR,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N,N-diethylacetamide
CID 162910773
2-[2-anilino-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 4646190
N-[4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]morpholine-4-carboxamide
CID 3833118
2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3789350
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3575207
2-[(4S,4aR,7R,8R,8aR)-2-acetamido-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-methyl-N-prop-2-enylacetamide
CID 162856498
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11883136
2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-pyridin-3-yl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-1-morpholin-4-ylethanone
CID 73134793

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (CID 3677316) is N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is CCN(CC)C(=O)CC1c2nc(Nc3cccnc3)sc2CC2C(C)(CO)C(O)CCC12C.
What is the InChIKey of N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The InChIKey is IAEKXQBVMAKSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-5-29(6-2)21(32)12-17-22-18(33-23(28-22)27-16-8-7-11-26-14-16)13-19-24(17,3)10-9-20(31)25(19,4)15-30/h7-8,11,14,17,19-20,30-31H,5-6,9-10,12-13,15H2,1-4H3,(H,27,28).
What are the key properties of N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide has a molecular weight of 472.66 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(pyridin-3-ylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is sourced from PubChem (CID 3677316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).