N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide

C23H26FN5O4S — CID 125161937

IUPACN-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
SMILESCN(C)C(=O)CN1CCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4cccc(F)c4)nc3C2)CC1
InChIInChI=1S/C23H26FN5O4S/c1-27(2)19(31)13-28-6-8-29(9-7-28)22(33)15-11-17-20(18(30)12-15)34-23(25-17)26-21(32)14-4-3-5-16(24)10-14/h3-5,10,15H,6-9,11-13H2,1-2H3,(H,25,26,32)/t15-/m0/s1
InChIKeyITUYRPMSFGWTKG-HNNXBMFYSA-N
MW487.56 g/mol
LogP1.51
Rot. Bonds5

About N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide

N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide (PubChem CID 125161937) has the molecular formula C23H26FN5O4S and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
PubChem CID125161937
Molecular FormulaC23H26FN5O4S
Molecular Weight487.56 g/mol
Exact Mass487.17
IUPAC NameN-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide
SMILESCN(C)C(=O)CN1CCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4cccc(F)c4)nc3C2)CC1
InChIInChI=1S/C23H26FN5O4S/c1-27(2)19(31)13-28-6-8-29(9-7-28)22(33)15-11-17-20(18(30)12-15)34-23(25-17)26-21(32)14-4-3-5-16(24)10-14/h3-5,10,15H,6-9,11-13H2,1-2H3,(H,25,26,32)/t15-/m0/s1
InChIKeyITUYRPMSFGWTKG-HNNXBMFYSA-N
XLogP1.51
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-2-[(3-fluorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 125167765
2-benzamido-N-methyl-7-oxo-N-propan-2-yl-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45177633
N-[(5S)-5-(4-cyclohexylpiperazine-1-carbonyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-2,3-dimethylbenzamide
CID 125156900
2-[(3-methoxybenzoyl)amino]-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45192405
ethyl 1-[7-oxo-2-(thiophene-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carbonyl]piperidine-3-carboxylate
CID 45175359
(5R)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125168231
N-[(5S)-7-oxo-5-(piperidine-1-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]cyclobutanecarboxamide
CID 26399084
(5R)-2-[(2-chloro-6-fluorobenzoyl)amino]-N-[(3,5-difluorophenyl)methyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 42368181
N-[(5S)-7-oxo-5-(spiro[indene-1,4'-piperidine]-1'-carbonyl)-5,6-dihydro-4H-1,3-benzothiazol-2-yl]thiophene-3-carboxamide
CID 26344795
(5R)-2-[(4-methoxybenzoyl)amino]-7-oxo-5,6-dihydro-4H-1,3-benzothiazole-5-carboxylic acid
CID 125170560
(5R)-2-[(3-methylbenzoyl)amino]-7-oxo-N-[[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methyl]-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 98771673
N-(1-benzylpyrrolidin-3-yl)-7-oxo-2-(pyridine-3-carbonylamino)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
CID 45220222

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide (CID 125161937) is N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide is CN(C)C(=O)CN1CCN(C(=O)[C@@H]2CC(=O)c3sc(NC(=O)c4cccc(F)c4)nc3C2)CC1.
What is the InChIKey of N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
The InChIKey is ITUYRPMSFGWTKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26FN5O4S/c1-27(2)19(31)13-28-6-8-29(9-7-28)22(33)15-11-17-20(18(30)12-15)34-23(25-17)26-21(32)14-4-3-5-16(24)10-14/h3-5,10,15H,6-9,11-13H2,1-2H3,(H,25,26,32)/t15-/m0/s1.
What are the key properties of N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide?
N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide has a molecular weight of 487.56 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carbonyl]-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 125161937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).