N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide

C25H24FN5OS — CID 25056602

IUPACN-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESCN1CCN(c2ccc(CN(C(=O)c3nc4ccccc4s3)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C25H24FN5OS/c1-29-12-14-30(15-13-29)23-11-6-18(16-27-23)17-31(20-9-7-19(26)8-10-20)25(32)24-28-21-4-2-3-5-22(21)33-24/h2-11,16H,12-15,17H2,1H3
InChIKeyKHOITUQWKYDCCD-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.43
Rot. Bonds5

About N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide

N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 25056602) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID25056602
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC NameN-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESCN1CCN(c2ccc(CN(C(=O)c3nc4ccccc4s3)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C25H24FN5OS/c1-29-12-14-30(15-13-29)23-11-6-18(16-27-23)17-31(20-9-7-19(26)8-10-20)25(32)24-28-21-4-2-3-5-22(21)33-24/h2-11,16H,12-15,17H2,1H3
InChIKeyKHOITUQWKYDCCD-UHFFFAOYSA-N
XLogP4.43
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]imidazole-4-carboxamide
CID 90693440
N-(4-fluorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 69188638
N-[[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]methyl]-N-(4-fluorophenyl)pyridazine-4-carboxamide
CID 69167242
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 134006380
(4-fluorophenyl)-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]carbamic acid
CID 143695870
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111307682
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648
N-ethyl-2,2-dimethyl-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 143695850
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-6-morpholin-4-ylpyridine-3-carboxamide
CID 30019585
N-(4-fluorophenyl)-2,2-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]methyl]propanamide
CID 59542726
N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]naphthalene-2-carboxamide
CID 31007703
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide (CID 25056602) is N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide is CN1CCN(c2ccc(CN(C(=O)c3nc4ccccc4s3)c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is KHOITUQWKYDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-29-12-14-30(15-13-29)23-11-6-18(16-27-23)17-31(20-9-7-19(26)8-10-20)25(32)24-28-21-4-2-3-5-22(21)33-24/h2-11,16H,12-15,17H2,1H3.
What are the key properties of N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide?
N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 25056602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).