4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide

C21H21N5O2S — CID 55880986

IUPAC4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C21H21N5O2S/c27-20(9-4-10-21-25-18-7-1-2-8-19(18)29-21)24-16-5-3-6-17(13-16)28-12-11-26-15-22-14-23-26/h1-3,5-8,13-15H,4,9-12H2,(H,24,27)
InChIKeyBJHUEYMPVYRPQU-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.93
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide (PubChem CID 55880986) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
PubChem CID55880986
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1
InChIInChI=1S/C21H21N5O2S/c27-20(9-4-10-21-25-18-7-1-2-8-19(18)29-21)24-16-5-3-6-17(13-16)28-12-11-26-15-22-14-23-26/h1-3,5-8,13-15H,4,9-12H2,(H,24,27)
InChIKeyBJHUEYMPVYRPQU-UHFFFAOYSA-N
XLogP3.93
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-phenyl-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55880866
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 76865936
N-[3-(2-anilino-2-oxoethoxy)phenyl]-5-(1,3-benzothiazol-2-yl)pentanamide
CID 55901194
3-(3,5-dimethylphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]propanamide
CID 55769708
2-(4-phenoxyphenoxy)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]acetamide
CID 55769676
4-(5-methylthiophen-2-yl)-4-oxo-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide
CID 55769546
4-(1,3-benzothiazol-2-yl)-N-pyridin-3-ylbutanamide
CID 51162107
3-(1,3-benzothiazol-2-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 122560454
4-(1,3-benzothiazol-2-yl)-N-[3-(methoxymethyl)phenyl]butanamide
CID 32638446
2-(3-methylphenoxy)ethyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 55320432
2-[3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]phenyl]acetic acid
CID 119351780
4-(1,3-benzothiazol-2-yl)-N-(6-methoxy-3-pyridinyl)butanamide
CID 2472699

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide (CID 55880986) is 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide is O=C(CCCc1nc2ccccc2s1)Nc1cccc(OCCn2cncn2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
The InChIKey is BJHUEYMPVYRPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-20(9-4-10-21-25-18-7-1-2-8-19(18)29-21)24-16-5-3-6-17(13-16)28-12-11-26-15-22-14-23-26/h1-3,5-8,13-15H,4,9-12H2,(H,24,27).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide has a molecular weight of 407.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]butanamide is sourced from PubChem (CID 55880986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).