2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

C26H22FN5OS2 — CID 88852211

IUPAC2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3nc(N)sc3c2)s1)c1ccc(F)cc1
InChIInChI=1S/C26H22FN5OS2/c1-15(16-4-7-18(27)8-5-16)31-25(33)20-3-2-12-29-24(20)30-14-19-9-11-22(34-19)17-6-10-21-23(13-17)35-26(28)32-21/h2-13,15H,14H2,1H3,(H2,28,32)(H,29,30)(H,31,33)/t15-/m0/s1
InChIKeyWQMYXDIWJJXMQH-HNNXBMFYSA-N
MW503.63 g/mol
LogP6.24
Rot. Bonds7

About 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide

2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 88852211) has the molecular formula C26H22FN5OS2 and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
PubChem CID88852211
Molecular FormulaC26H22FN5OS2
Molecular Weight503.63 g/mol
Exact Mass503.12
IUPAC Name2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3nc(N)sc3c2)s1)c1ccc(F)cc1
InChIInChI=1S/C26H22FN5OS2/c1-15(16-4-7-18(27)8-5-16)31-25(33)20-3-2-12-29-24(20)30-14-19-9-11-22(34-19)17-6-10-21-23(13-17)35-26(28)32-21/h2-13,15H,14H2,1H3,(H2,28,32)(H,29,30)(H,31,33)/t15-/m0/s1
InChIKeyWQMYXDIWJJXMQH-HNNXBMFYSA-N
XLogP6.24
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
N-[1-(4-fluorophenyl)ethyl]-2-[[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 77457096
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 94338730
3-amino-N-(2,3-dihydroxypropyl)-6-[4-[[[3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-pyridinyl]amino]methyl]phenyl]pyrazine-2-carboxamide
CID 122695253
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
CID 122546311
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 77457594
2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
CID 138579392
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide
CID 145300826
2-(dimethylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 38915865
N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-6-methylquinoline-7-carboxamide
CID 172551118
2-amino-N-[1-(4-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55116256

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide (CID 88852211) is 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cccnc1NCc1ccc(-c2ccc3nc(N)sc3c2)s1)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is WQMYXDIWJJXMQH-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22FN5OS2/c1-15(16-4-7-18(27)8-5-16)31-25(33)20-3-2-12-29-24(20)30-14-19-9-11-22(34-19)17-6-10-21-23(13-17)35-26(28)32-21/h2-13,15H,14H2,1H3,(H2,28,32)(H,29,30)(H,31,33)/t15-/m0/s1.
What are the key properties of 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide?
2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 88852211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).