N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide

C21H21N7O2S — CID 168827272

IUPACN-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2sc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)nc2c1
InChIInChI=1S/C21H21N7O2S/c1-3-18(29)24-14-6-7-17-16(9-14)26-21(31-17)28-8-4-5-15(12-28)25-20-23-11-13(10-22)19(27-20)30-2/h3,6-7,9,11,15H,1,4-5,8,12H2,2H3,(H,24,29)(H,23,25,27)/t15-/m1/s1
InChIKeyXCYKSVBJFRZACG-OAHLLOKOSA-N
MW435.51 g/mol
LogP3.17
Rot. Bonds6

About N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide

N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide (PubChem CID 168827272) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
PubChem CID168827272
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC NameN-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2sc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)nc2c1
InChIInChI=1S/C21H21N7O2S/c1-3-18(29)24-14-6-7-17-16(9-14)26-21(31-17)28-8-4-5-15(12-28)25-20-23-11-13(10-22)19(27-20)30-2/h3,6-7,9,11,15H,1,4-5,8,12H2,2H3,(H,24,29)(H,23,25,27)/t15-/m1/s1
InChIKeyXCYKSVBJFRZACG-OAHLLOKOSA-N
XLogP3.17
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]prop-2-enamide
CID 168827414
N-[4-[(3R)-3-[(5-ethynyl-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314025
2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
CID 168914033
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921
N-[4-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidine-1-carbonyl]-2-methoxyphenyl]prop-2-enamide
CID 155764953
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]cyclopropanecarboxamide
CID 163346079
N-[1-(5-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]-1-methylpyrazole-4-carboxamide
CID 171997837
2-[[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 70733932
2-bromo-N-[6-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1-methylpyrazolo[4,3-c]pyridin-3-yl]butanamide
CID 168827162
N-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 147721568
N-[2-[(1S,3R)-3-[(5-cyano-4-morpholin-4-ylpyrimidin-2-yl)amino]cyclohexyl]-3-oxo-1H-isoindol-5-yl]prop-2-enamide
CID 168826977
N-[2-[(1S,3R)-3-[(5-cyanopyrimidin-2-yl)amino]cyclohexyl]-1-methylbenzimidazol-5-yl]prop-2-enamide
CID 168827111

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide?
The IUPAC name of N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide (CID 168827272) is N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2sc(N3CCC[C@@H](Nc4ncc(C#N)c(OC)n4)C3)nc2c1.
What is the InChIKey of N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide?
The InChIKey is XCYKSVBJFRZACG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-3-18(29)24-14-6-7-17-16(9-14)26-21(31-17)28-8-4-5-15(12-28)25-20-23-11-13(10-22)19(27-20)30-2/h3,6-7,9,11,15H,1,4-5,8,12H2,2H3,(H,24,29)(H,23,25,27)/t15-/m1/s1.
What are the key properties of N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide?
N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide has a molecular weight of 435.51 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]-1,3-benzothiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 168827272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).