4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

C18H21N5O4S2 — CID 30548218

IUPAC4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1
InChIInChI=1S/C18H21N5O4S2/c19-6-1-7-20-29(25,26)16-4-2-14(3-5-16)17(24)22-18-21-15(13-28-18)12-23-8-10-27-11-9-23/h2-5,13,20H,1,7-12H2,(H,21,22,24)
InChIKeySHTSMYLVSFYTOI-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.42
Rot. Bonds8

About 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide

4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 30548218) has the molecular formula C18H21N5O4S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
PubChem CID30548218
Molecular FormulaC18H21N5O4S2
Molecular Weight435.53 g/mol
Exact Mass435.10
IUPAC Name4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
SMILESN#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1
InChIInChI=1S/C18H21N5O4S2/c19-6-1-7-20-29(25,26)16-4-2-14(3-5-16)17(24)22-18-21-15(13-28-18)12-23-8-10-27-11-9-23/h2-5,13,20H,1,7-12H2,(H,21,22,24)
InChIKeySHTSMYLVSFYTOI-UHFFFAOYSA-N
XLogP1.42
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[ethyl(propan-2-yl)amino]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 86867616
6-methyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29324984
N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]-4-pyrazol-1-ylbenzamide
CID 30547847
4-[(2-methyl-1,3-thiazol-4-yl)methoxy]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30547931
4-[(2-methylphenyl)sulfamoyl]-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 26129310
4-bromo-N-[3-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 31005479
4-[(4-chlorophenyl)sulfanylmethyl]-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 112761980
3-(2,5-dimethylpyrrol-1-yl)-4-methoxy-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 167947490
N-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 24610954
4-chloro-N-[4-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]amino]-4-oxobutyl]benzamide
CID 30547785
1-methyl-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea
CID 47173590
2-(4-hydroxyphenyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 78837285

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide (CID 30548218) is 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)cc1.
What is the InChIKey of 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is SHTSMYLVSFYTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S2/c19-6-1-7-20-29(25,26)16-4-2-14(3-5-16)17(24)22-18-21-15(13-28-18)12-23-8-10-27-11-9-23/h2-5,13,20H,1,7-12H2,(H,21,22,24).
What are the key properties of 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide?
4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 435.53 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoethylsulfamoyl)-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 30548218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).