N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide

C18H21N5O2S — CID 50954661

IUPACN-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)Nc1nnc(CCOc2cccc(C)c2)s1)n1cccn1
InChIInChI=1S/C18H21N5O2S/c1-3-15(23-10-5-9-19-23)17(24)20-18-22-21-16(26-18)8-11-25-14-7-4-6-13(2)12-14/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H,20,22,24)
InChIKeyLPBKRPFSQRFYIK-UHFFFAOYSA-N
MW371.47 g/mol
LogP3.25
Rot. Bonds8

About N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide

N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide (PubChem CID 50954661) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide
PubChem CID50954661
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide
SMILESCCC(C(=O)Nc1nnc(CCOc2cccc(C)c2)s1)n1cccn1
InChIInChI=1S/C18H21N5O2S/c1-3-15(23-10-5-9-19-23)17(24)20-18-22-21-16(26-18)8-11-25-14-7-4-6-13(2)12-14/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H,20,22,24)
InChIKeyLPBKRPFSQRFYIK-UHFFFAOYSA-N
XLogP3.25
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,2-dimethyl-N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 71946193
N-[5-(2-aminoethyl)-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 82176492
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
3-methyl-N-[5-[2-[2-[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethoxy]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3101002
2-iodo-5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazole
CID 63383570
3-methyl-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319770
N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 858231
4-methyl-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 858227
N-(5-amino-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778440
3-chloro-N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 3152064
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)butanamide
CID 20778405
2-(3-methylphenoxy)-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 1440651

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide?
The IUPAC name of N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide (CID 50954661) is N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide.
What is the SMILES notation for N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide?
The canonical SMILES for N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide is CCC(C(=O)Nc1nnc(CCOc2cccc(C)c2)s1)n1cccn1.
What is the InChIKey of N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide?
The InChIKey is LPBKRPFSQRFYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-3-15(23-10-5-9-19-23)17(24)20-18-22-21-16(26-18)8-11-25-14-7-4-6-13(2)12-14/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H,20,22,24).
What are the key properties of N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide?
N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide has a molecular weight of 371.47 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-2-pyrazol-1-ylbutanamide is sourced from PubChem (CID 50954661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).