trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide

C19H26N4O2S — CID 72919949

IUPACtrans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@](C)(C(=O)NCc2ccc3nsnc3c2)C1(C)C
InChIInChI=1S/C19H26N4O2S/c1-18(2)13(16(24)23(4)5)8-9-19(18,3)17(25)20-11-12-6-7-14-15(10-12)22-26-21-14/h6-7,10,13H,8-9,11H2,1-5H3,(H,20,25)/t13-,19+/m0/s1
InChIKeyFDPQTYDOFWIQTM-ORAYPTAESA-N
MW374.51 g/mol
LogP2.84
Rot. Bonds4

About trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide

trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide (PubChem CID 72919949) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
PubChem CID72919949
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Nametrans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
SMILESCN(C)C(=O)[C@@H]1CC[C@](C)(C(=O)NCc2ccc3nsnc3c2)C1(C)C
InChIInChI=1S/C19H26N4O2S/c1-18(2)13(16(24)23(4)5)8-9-19(18,3)17(25)20-11-12-6-7-14-15(10-12)22-26-21-14/h6-7,10,13H,8-9,11H2,1-5H3,(H,20,25)/t13-,19+/m0/s1
InChIKeyFDPQTYDOFWIQTM-ORAYPTAESA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylcarbamoylamino)acetamide
CID 131936663
trans-(1S,3R)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 40600346
(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 99927183
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 59379604
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
CID 122568541
6-(2,1,3-benzothiadiazol-5-ylmethylamino)-N,N-dimethylpyrazine-2-carboxamide
CID 131936695
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56897862
(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95871864
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 72925004
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 121497601
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 721280

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide?
The IUPAC name of trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide (CID 72919949) is trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide.
What is the SMILES notation for trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide?
The canonical SMILES for trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide is CN(C)C(=O)[C@@H]1CC[C@](C)(C(=O)NCc2ccc3nsnc3c2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide?
The InChIKey is FDPQTYDOFWIQTM-ORAYPTAESA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-18(2)13(16(24)23(4)5)8-9-19(18,3)17(25)20-11-12-6-7-14-15(10-12)22-26-21-14/h6-7,10,13H,8-9,11H2,1-5H3,(H,20,25)/t13-,19+/m0/s1.
What are the key properties of trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide?
trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide has a molecular weight of 374.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide is sourced from PubChem (CID 72919949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).