(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C21H22FN5OS — CID 143516441

IUPAC(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)Nc2nc3ccc(F)cc3s2)cc1CN1CCCCC1
InChIInChI=1S/C21H22FN5OS/c22-16-5-6-17-18(11-16)29-21(25-17)26-19(28)7-4-14-10-15(20(23)24-12-14)13-27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9,13H2,(H2,23,24)(H,25,26,28)/b7-4+
InChIKeyRMSPNOPFIZQTFU-QPJJXVBHSA-N
MW411.51 g/mol
LogP4.05
Rot. Bonds5

About (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 143516441) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID143516441
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC Name(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESNc1ncc(/C=C/C(=O)Nc2nc3ccc(F)cc3s2)cc1CN1CCCCC1
InChIInChI=1S/C21H22FN5OS/c22-16-5-6-17-18(11-16)29-21(25-17)26-19(28)7-4-14-10-15(20(23)24-12-14)13-27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9,13H2,(H2,23,24)(H,25,26,28)/b7-4+
InChIKeyRMSPNOPFIZQTFU-QPJJXVBHSA-N
XLogP4.05
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide with MolForge

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Related Compounds

(E)-3-(6-amino-5-ethyl-3-pyridinyl)-N-(6-hydroxy-1,3-benzothiazol-2-yl)prop-2-enamide;heptane
CID 143516227
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42982388
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 110881885
(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 953431

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 143516441) is (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is Nc1ncc(/C=C/C(=O)Nc2nc3ccc(F)cc3s2)cc1CN1CCCCC1.
What is the InChIKey of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is RMSPNOPFIZQTFU-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H22FN5OS/c22-16-5-6-17-18(11-16)29-21(25-17)26-19(28)7-4-14-10-15(20(23)24-12-14)13-27-8-2-1-3-9-27/h4-7,10-12H,1-3,8-9,13H2,(H2,23,24)(H,25,26,28)/b7-4+.
What are the key properties of (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 143516441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).