N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

C21H21N3OS — CID 45269232

IUPACN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C21H21N3OS/c1-13-6-5-7-14(2)18(13)20-23-24-21(26-20)22-19(25)17-11-10-15-8-3-4-9-16(15)12-17/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,22,24,25)
InChIKeyZDABWPALDQUMFM-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.95
Rot. Bonds3

About N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide

N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (PubChem CID 45269232) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
PubChem CID45269232
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
SMILESCc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C21H21N3OS/c1-13-6-5-7-14(2)18(13)20-23-24-21(26-20)22-19(25)17-11-10-15-8-3-4-9-16(15)12-17/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,22,24,25)
InChIKeyZDABWPALDQUMFM-UHFFFAOYSA-N
XLogP4.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide (CID 45269232) is N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is Cc1cccc(C)c1-c1nnc(NC(=O)c2ccc3c(c2)CCCC3)s1.
What is the InChIKey of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
The InChIKey is ZDABWPALDQUMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-13-6-5-7-14(2)18(13)20-23-24-21(26-20)22-19(25)17-11-10-15-8-3-4-9-16(15)12-17/h5-7,10-12H,3-4,8-9H2,1-2H3,(H,22,24,25).
What are the key properties of N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide?
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 45269232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).