N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide

C27H30FN5O5S2 — CID 122682369

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccc(N4CCCCC4=O)cc3)cc2s1
InChIInChI=1S/C27H30FN5O5S2/c1-32(2)40(37,38)25(26(36)29-15-22(34)30-18-8-9-18)27-31-24-20(28)13-17(14-21(24)39-27)16-6-10-19(11-7-16)33-12-4-3-5-23(33)35/h6-7,10-11,13-14,18,25H,3-5,8-9,12,15H2,1-2H3,(H,29,36)(H,30,34)
InChIKeyKMWCSPFWEBXAJV-UHFFFAOYSA-N
MW587.70 g/mol
LogP2.95
Rot. Bonds9

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122682369) has the molecular formula C27H30FN5O5S2 and a molecular weight of 587.70 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID122682369
Molecular FormulaC27H30FN5O5S2
Molecular Weight587.70 g/mol
Exact Mass587.17
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide
SMILESCN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccc(N4CCCCC4=O)cc3)cc2s1
InChIInChI=1S/C27H30FN5O5S2/c1-32(2)40(37,38)25(26(36)29-15-22(34)30-18-8-9-18)27-31-24-20(28)13-17(14-21(24)39-27)16-6-10-19(11-7-16)33-12-4-3-5-23(33)35/h6-7,10-11,13-14,18,25H,3-5,8-9,12,15H2,1-2H3,(H,29,36)(H,30,34)
InChIKeyKMWCSPFWEBXAJV-UHFFFAOYSA-N
XLogP2.95
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

FAAH inhibitor 1
CID 1190414
Ms-QFR-Kbt
CID 135169285
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-2-[(3S)-2-oxo-3-(phenylmethanesulfonamido)azepan-1-yl]acetamide
CID 11410953
(2R)-N-[(1S)-1-{[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]carbamoyl}-2-phenylethyl]-3-phenyl-2-(phenylmethane)sulfonamidopropanamide
CID 23644680
Trifluoroethylamine inhibitor, 23
CID 23648293
Propionamidopropanamide
CID 131750123
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonyl-N-(2-sulfamoylethyl)acetamide
CID 89961969
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-ethanesulfonamido-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646584
2-Ketobenzothiazole 76
CID 23646615
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide (CID 122682369) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide is CN(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2c(F)cc(-c3ccc(N4CCCCC4=O)cc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is KMWCSPFWEBXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O5S2/c1-32(2)40(37,38)25(26(36)29-15-22(34)30-18-8-9-18)27-31-24-20(28)13-17(14-21(24)39-27)16-6-10-19(11-7-16)33-12-4-3-5-23(33)35/h6-7,10-11,13-14,18,25H,3-5,8-9,12,15H2,1-2H3,(H,29,36)(H,30,34).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 587.70 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(dimethylsulfamoyl)-2-[4-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122682369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).