(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

C20H21N3O2S — CID 99927183

IUPAC(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)NCc3ccc4nsnc4c3)CC2(C)C)cc1
InChIInChI=1S/C20H21N3O2S/c1-19(2)12-20(19,14-5-7-15(25-3)8-6-14)18(24)21-11-13-4-9-16-17(10-13)23-26-22-16/h4-10H,11-12H2,1-3H3,(H,21,24)/t20-/m0/s1
InChIKeyDQNQQPPHJCUHET-FQEVSTJZSA-N
MW367.47 g/mol
LogP3.68
Rot. Bonds5

About (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide

(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 99927183) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID99927183
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
SMILESCOc1ccc([C@]2(C(=O)NCc3ccc4nsnc4c3)CC2(C)C)cc1
InChIInChI=1S/C20H21N3O2S/c1-19(2)12-20(19,14-5-7-15(25-3)8-6-14)18(24)21-11-13-4-9-16-17(10-13)23-26-22-16/h4-10H,11-12H2,1-3H3,(H,21,24)/t20-/m0/s1
InChIKeyDQNQQPPHJCUHET-FQEVSTJZSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 125171632
N-[1-(methoxymethyl)cyclopentyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 77087240
(1S)-1-(4-methoxyphenyl)-2,2-dimethyl-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]cyclopropane-1-carboxamide
CID 125161826
2,2-dichloro-N-[(6-methoxynaphthalen-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 46699697
N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[3-[(4-methoxyphenyl)methyl]-2-methyl-1H-tetrazol-5-yl]benzamide
CID 142860009
1-(4-methoxyphenyl)-2,2-dimethyl-N-[3-(triazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 118769650
(1R)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 125441546
trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
CID 72919949
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 59379604
N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 113198206
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 99953268
2-(2,1,3-benzothiadiazol-5-yl)-3,4-bis(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 57199391

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide (CID 99927183) is (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide is COc1ccc([C@]2(C(=O)NCc3ccc4nsnc4c3)CC2(C)C)cc1.
What is the InChIKey of (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is DQNQQPPHJCUHET-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-19(2)12-20(19,14-5-7-15(25-3)8-6-14)18(24)21-11-13-4-9-16-17(10-13)23-26-22-16/h4-10H,11-12H2,1-3H3,(H,21,24)/t20-/m0/s1.
What are the key properties of (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 367.47 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 99927183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).