N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H26F2N4O2S — CID 53188244

IUPACN-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2F)CC3)CC1
InChIInChI=1S/C22H26F2N4O2S/c1-2-20(29)27-7-9-28(10-8-27)22-26-18-6-4-14(11-19(18)31-22)21(30)25-13-15-3-5-16(23)12-17(15)24/h3,5,12,14H,2,4,6-11,13H2,1H3,(H,25,30)
InChIKeyDWCJMNOQRSLSMH-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.90
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188244) has the molecular formula C22H26F2N4O2S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188244
Molecular FormulaC22H26F2N4O2S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2F)CC3)CC1
InChIInChI=1S/C22H26F2N4O2S/c1-2-20(29)27-7-9-28(10-8-27)22-26-18-6-4-14(11-19(18)31-22)21(30)25-13-15-3-5-16(23)12-17(15)24/h3,5,12,14H,2,4,6-11,13H2,1H3,(H,25,30)
InChIKeyDWCJMNOQRSLSMH-UHFFFAOYSA-N
XLogP2.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-N-[(4-chlorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109513
(6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109344
2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188150
N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188159
(6R)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109537
(6S)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109538
(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109483
(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746
(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109495
(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188244) is N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2F)CC3)CC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is DWCJMNOQRSLSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2S/c1-2-20(29)27-7-9-28(10-8-27)22-26-18-6-4-14(11-19(18)31-22)21(30)25-13-15-3-5-16(23)12-17(15)24/h3,5,12,14H,2,4,6-11,13H2,1H3,(H,25,30).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).