(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C12H18N4OS — CID 95132756

IUPAC(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1nncs1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C12H18N4OS/c17-12(14-11-15-13-8-18-11)16-6-5-9-3-1-2-4-10(9)7-16/h8-10H,1-7H2,(H,14,15,17)/t9-,10-/m1/s1
InChIKeyWXZOXMJUSRKCDQ-NXEZZACHSA-N
MW266.37 g/mol
LogP2.58
Rot. Bonds1

About (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 95132756) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID95132756
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1nncs1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C12H18N4OS/c17-12(14-11-15-13-8-18-11)16-6-5-9-3-1-2-4-10(9)7-16/h8-10H,1-7H2,(H,14,15,17)/t9-,10-/m1/s1
InChIKeyWXZOXMJUSRKCDQ-NXEZZACHSA-N
XLogP2.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

4-(hydroxymethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 47215175
(3R)-3-pyrrolidin-1-yl-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 94194613
3-(2-hydroxypropan-2-yl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46997326
4-(2-hydroxyethyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 46994674
4-(2,6-dimethylmorpholine-4-carbonyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
CID 51118494
3-methyl-4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)piperazine-1-carboxamide
CID 46995399
(4aS,8aS)-N-(1,3,4-thiadiazol-2-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 95126779
(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 9118744
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
tert-butyl N-[[(3R)-1-(1,3,4-thiadiazol-2-ylcarbamoyl)piperidin-3-yl]methyl]carbamate
CID 94780613
1-cycloheptyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191642

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 95132756) is (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(Nc1nncs1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is WXZOXMJUSRKCDQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H18N4OS/c17-12(14-11-15-13-8-18-11)16-6-5-9-3-1-2-4-10(9)7-16/h8-10H,1-7H2,(H,14,15,17)/t9-,10-/m1/s1.
What are the key properties of (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
(4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(1,3,4-thiadiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 95132756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).