N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide

C18H17N3O2S — CID 100692326

IUPACN-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESC[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c1-11(8-12-2-5-17-13(9-12)6-7-23-17)19-18(22)14-3-4-15-16(10-14)21-24-20-15/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyHABCTUXHYHWRBO-NSHDSACASA-N
MW339.42 g/mol
LogP2.99
Rot. Bonds4

About N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 100692326) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID100692326
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESC[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c1-11(8-12-2-5-17-13(9-12)6-7-23-17)19-18(22)14-3-4-15-16(10-14)21-24-20-15/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyHABCTUXHYHWRBO-NSHDSACASA-N
XLogP2.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
1-Cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024634
sodium (Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 44295105
N-(2-phenoxyethyl)-2H-benzotriazole-5-carboxamide
CID 16312999
1-Cyclopentyl-N-[(4-ethoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024660
N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 72855560
N-(2,1,3-Benzothiadiazol-5-ylmethyl)-N,2-dimethyl-1-benzofuran-5-carboxamide
CID 72918878
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2738880
Benzo[c][1,2,5]thiadiazol-5-yl(3-(4-methoxyphenyl)pyrrolidin-1-yl)methanone
CID 45555405
N-{2-oxo-9-oxa-1-azatricyclo[10.4.0.0^{3,8}]hexadeca-3,5,7-trien-5-yl}-2,1,3-benzothiadiazole-5-carboxamide
CID 49678092
N-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49687111
N-((1-(2-phenoxyacetyl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 49688530

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide (CID 100692326) is N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide is C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2nsnc2c1.
What is the InChIKey of N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is HABCTUXHYHWRBO-NSHDSACASA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11(8-12-2-5-17-13(9-12)6-7-23-17)19-18(22)14-3-4-15-16(10-14)21-24-20-15/h2-5,9-11H,6-8H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 100692326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).