N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide

C20H27ClN4O4S2 — CID 21094198

IUPACN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCNCCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C20H27ClN4O4S2/c1-22-8-9-24-31(27,28)16-4-2-15(3-5-16)17(12-14-6-10-29-11-7-14)19(26)25-20-23-13-18(21)30-20/h2-5,13-14,17,22,24H,6-12H2,1H3,(H,23,25,26)
InChIKeyYINFNOHVBJTSBS-UHFFFAOYSA-N
MW487.05 g/mol
LogP2.83
Rot. Bonds10

About N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide

N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide (PubChem CID 21094198) has the molecular formula C20H27ClN4O4S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
PubChem CID21094198
Molecular FormulaC20H27ClN4O4S2
Molecular Weight487.05 g/mol
Exact Mass486.12
IUPAC NameN-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
SMILESCNCCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIInChI=1S/C20H27ClN4O4S2/c1-22-8-9-24-31(27,28)16-4-2-15(3-5-16)17(12-14-6-10-29-11-7-14)19(26)25-20-23-13-18(21)30-20/h2-5,13-14,17,22,24H,6-12H2,1H3,(H,23,25,26)
InChIKeyYINFNOHVBJTSBS-UHFFFAOYSA-N
XLogP2.83
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094197
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[(E)-2-(3-hydroxycyclobutyl)ethenyl]sulfonylphenyl]-3-(oxan-4-yl)propanamide
CID 142933258
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
3-[3-(5-chloro-1,3-thiazol-2-yl)oxan-4-yl]-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]propanamide
CID 142774149
2-[4-(cyclopropylsulfamoyl)phenyl]-3-(oxan-4-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 21093988
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-(hydroxymethyl)-2-methyl-6-oxo-1-pyridinyl]-3-(oxan-4-yl)propanamide
CID 88991173
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 46195122
(2R)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-methylsulfonylphenyl)-3-(4-oxocyclohexyl)propanamide
CID 143125890
ethyl 2-[4-(ethylsulfamoyl)phenyl]-3-(oxan-4-yl)propanoate
CID 21094177
(2S)-N-(5-chloro-1,3-thiazol-2-yl)-3-(oxan-4-yl)-2-[2-oxo-4-(2,2,2-trifluoroethylsulfonyl)-1-pyridinyl]propanamide
CID 87334081
3-cyclopentyl-N-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-[4-(2-pyridin-1-ium-1-ylethylsulfamoyl)phenyl]propanamide
CID 123688201

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide (CID 21094198) is N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide is CNCCNS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1.
What is the InChIKey of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
The InChIKey is YINFNOHVBJTSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O4S2/c1-22-8-9-24-31(27,28)16-4-2-15(3-5-16)17(12-14-6-10-29-11-7-14)19(26)25-20-23-13-18(21)30-20/h2-5,13-14,17,22,24H,6-12H2,1H3,(H,23,25,26).
What are the key properties of N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide?
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide has a molecular weight of 487.05 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 21094198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).