N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

C18H17N3O2S — CID 71803564

IUPACN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1(O)CCc2ccccc2C1)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c22-17(13-5-6-15-16(9-13)21-24-20-15)19-11-18(23)8-7-12-3-1-2-4-14(12)10-18/h1-6,9,23H,7-8,10-11H2,(H,19,22)
InChIKeyXBYLSPNTWLDAMB-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.34
Rot. Bonds3

About N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 71803564) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID71803564
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1(O)CCc2ccccc2C1)c1ccc2nsnc2c1
InChIInChI=1S/C18H17N3O2S/c22-17(13-5-6-15-16(9-13)21-24-20-15)19-11-18(23)8-7-12-3-1-2-4-14(12)10-18/h1-6,9,23H,7-8,10-11H2,(H,19,22)
InChIKeyXBYLSPNTWLDAMB-UHFFFAOYSA-N
XLogP2.34
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzamide
CID 97042590
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3,5-dimethoxybenzamide
CID 71803567
N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]furan-3-carboxamide
CID 97042651
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,4,6-trimethylbenzamide
CID 90581082
N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]naphthalene-1-carboxamide
CID 97042608
N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]naphthalene-1-carboxamide
CID 97042609
N'-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
CID 90581329
5-chloro-N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]thiophene-2-carboxamide
CID 97042595
methyl N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]carbamate
CID 90581032
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methoxybenzamide
CID 90581070
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 90581169

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 71803564) is N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC1(O)CCc2ccccc2C1)c1ccc2nsnc2c1.
What is the InChIKey of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is XBYLSPNTWLDAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c22-17(13-5-6-15-16(9-13)21-24-20-15)19-11-18(23)8-7-12-3-1-2-4-14(12)10-18/h1-6,9,23H,7-8,10-11H2,(H,19,22).
What are the key properties of N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 71803564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).