N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

C22H21N3O3S — CID 55878584

IUPACN-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
SMILESCc1nc(COc2cccc(C(=O)Nc3cccc(OCCCC#N)c3)c2)cs1
InChIInChI=1S/C22H21N3O3S/c1-16-24-19(15-29-16)14-28-20-8-4-6-17(12-20)22(26)25-18-7-5-9-21(13-18)27-11-3-2-10-23/h4-9,12-13,15H,2-3,11,14H2,1H3,(H,25,26)
InChIKeyUGCNTUSXKNPURZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.97
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide

N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (PubChem CID 55878584) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
PubChem CID55878584
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
SMILESCc1nc(COc2cccc(C(=O)Nc3cccc(OCCCC#N)c3)c2)cs1
InChIInChI=1S/C22H21N3O3S/c1-16-24-19(15-29-16)14-28-20-8-4-6-17(12-20)22(26)25-18-7-5-9-21(13-18)27-11-3-2-10-23/h4-9,12-13,15H,2-3,11,14H2,1H3,(H,25,26)
InChIKeyUGCNTUSXKNPURZ-UHFFFAOYSA-N
XLogP4.97
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 38403977
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(2-propoxyphenyl)benzamide
CID 51262177
N-(2-methyl-6-propan-2-ylphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 26649681
N-(2-fluorophenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 17486337
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(1H-pyrazol-5-yl)benzamide
CID 47835663
3-[[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]amino]butanoic acid
CID 119221411
N-(3-fluorophenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9068043
N-(5-chloro-2-pyridinyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 34137278
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 34444486
N-[1-(4-fluorophenyl)ethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 46643901
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide (CID 55878584) is N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is Cc1nc(COc2cccc(C(=O)Nc3cccc(OCCCC#N)c3)c2)cs1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
The InChIKey is UGCNTUSXKNPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-16-24-19(15-29-16)14-28-20-8-4-6-17(12-20)22(26)25-18-7-5-9-21(13-18)27-11-3-2-10-23/h4-9,12-13,15H,2-3,11,14H2,1H3,(H,25,26).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide?
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide has a molecular weight of 407.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide is sourced from PubChem (CID 55878584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).