(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide

C20H25N3O3S — CID 98138065

IUPAC(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1ccc(CCc2nnc(NC(=O)C3[C@@H]4CCCC[C@@H]34)s2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-15-9-7-12(11-16(15)26-2)8-10-17-22-23-20(27-17)21-19(24)18-13-5-3-4-6-14(13)18/h7,9,11,13-14,18H,3-6,8,10H2,1-2H3,(H,21,23,24)/t13-,14-/m1/s1
InChIKeyHEDRVXVCBBQWQG-ZIAGYGMSSA-N
MW387.51 g/mol
LogP3.72
Rot. Bonds7

About (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide

(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 98138065) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID98138065
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
SMILESCOc1ccc(CCc2nnc(NC(=O)C3[C@@H]4CCCC[C@@H]34)s2)cc1OC
InChIInChI=1S/C20H25N3O3S/c1-25-15-9-7-12(11-16(15)26-2)8-10-17-22-23-20(27-17)21-19(24)18-13-5-3-4-6-14(13)18/h7,9,11,13-14,18H,3-6,8,10H2,1-2H3,(H,21,23,24)/t13-,14-/m1/s1
InChIKeyHEDRVXVCBBQWQG-ZIAGYGMSSA-N
XLogP3.72
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 46970391
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 155503297
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90165478
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-cyclopentyloxy-3-methoxybenzamide
CID 55792414
2-(3,4-dimethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2208286
(2R)-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41145379
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
3,4-dimethoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 811235
1-(3,4-dimethoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2-carboxamide
CID 108802688
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethylbutanamide
CID 1086962
3-(4-ethoxy-3-methoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 19221873
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide (CID 98138065) is (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide is COc1ccc(CCc2nnc(NC(=O)C3[C@@H]4CCCC[C@@H]34)s2)cc1OC.
What is the InChIKey of (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is HEDRVXVCBBQWQG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-25-15-9-7-12(11-16(15)26-2)8-10-17-22-23-20(27-17)21-19(24)18-13-5-3-4-6-14(13)18/h7,9,11,13-14,18H,3-6,8,10H2,1-2H3,(H,21,23,24)/t13-,14-/m1/s1.
What are the key properties of (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide?
(1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-N-[5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 98138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).