N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H25FN4O2S — CID 53188223

IUPACN-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O2S/c1-2-19(27)25-9-11-26(12-10-25)21-24-17-8-3-14(13-18(17)29-21)20(28)23-16-6-4-15(22)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,23,28)
InChIKeyGCIBWVKDPCGEMT-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.08
Rot. Bonds4

About N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188223) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188223
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O2S/c1-2-19(27)25-9-11-26(12-10-25)21-24-17-8-3-14(13-18(17)29-21)20(28)23-16-6-4-15(22)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,23,28)
InChIKeyGCIBWVKDPCGEMT-UHFFFAOYSA-N
XLogP3.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188223) is N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2)CC3)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is GCIBWVKDPCGEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-2-19(27)25-9-11-26(12-10-25)21-24-17-8-3-14(13-18(17)29-21)20(28)23-16-6-4-15(22)5-7-16/h4-7,14H,2-3,8-13H2,1H3,(H,23,28).
What are the key properties of N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).