(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide

C28H27N5O4S — CID 166521631

IUPAC(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCC(=O)Nc3nc(-c4cccc([C@@]56CCOC[C@@H]5C6)n4)cs3)cc21
InChIInChI=1S/C28H27N5O4S/c1-27(15-29)16-37-12-18-6-5-17(9-20(18)27)25(35)30-11-24(34)33-26-32-22(14-38-26)21-3-2-4-23(31-21)28-7-8-36-13-19(28)10-28/h2-6,9,14,19H,7-8,10-13,16H2,1H3,(H,30,35)(H,32,33,34)/t19-,27+,28+/m0/s1
InChIKeyGCRRDKUBXGEOEN-DTHMXLAUSA-N
MW529.62 g/mol
LogP3.56
Rot. Bonds6

About (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide

(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide (PubChem CID 166521631) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide
PubChem CID166521631
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide
SMILESC[C@@]1(C#N)COCc2ccc(C(=O)NCC(=O)Nc3nc(-c4cccc([C@@]56CCOC[C@@H]5C6)n4)cs3)cc21
InChIInChI=1S/C28H27N5O4S/c1-27(15-29)16-37-12-18-6-5-17(9-20(18)27)25(35)30-11-24(34)33-26-32-22(14-38-26)21-3-2-4-23(31-21)28-7-8-36-13-19(28)10-28/h2-6,9,14,19H,7-8,10-13,16H2,1H3,(H,30,35)(H,32,33,34)/t19-,27+,28+/m0/s1
InChIKeyGCRRDKUBXGEOEN-DTHMXLAUSA-N
XLogP3.56
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-cyano-N-[2-[[4-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-trimethylsilyloxy-1,3-dihydroisochromene-6-carboxamide
CID 166172269
N-[2-[[4-(6-methyl-2-pyridinyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-oxo-1H-isochromene-6-carboxamide
CID 166687160
N-[2-[[4-[3-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-4-methyl-1,3-dihydroisochromene-6-carboxamide
CID 175371472
(4S)-4-cyano-N-[2-[[4-[3-[(1S)-2,2-difluorocyclopropyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-methyl-2,3-dihydrochromene-6-carboxamide
CID 166521604
[2-cyclopropylidene-2-[[4-[6-(3-oxabicyclo[4.1.0]heptan-6-yl)-2-pyridinyl]-1,3-thiazol-2-yl]amino]ethyl]azanium;ethane;trifluoromethyl acetate
CID 154668416
(4R)-4-cyano-4-methyl-N-[[2-(6-morpholin-4-yl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723825
(4R)-4-cyano-4-methyl-N-[[2-[2-(oxan-4-yl)pyrimidin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723718
(4R)-6-acetyl-4-methyl-1,3-dihydroisochromene-4-carbonitrile
CID 156818540
3-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]benzamide
CID 18267450
(8R)-N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-8-(hydroxymethyl)-8-methyl-6,7-dihydro-5H-naphthalene-2-carboxamide
CID 166521680
(4R)-4-cyano-4-methyl-N-[[2-(2-morpholin-4-ylpyrimidin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1,3-dihydroisochromene-6-carboxamide
CID 168723485
(3R)-3-(hydroxymethyl)-3-methyl-N-[2-[[4-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,2-dihydroindene-5-carboxamide
CID 166521596

Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide (CID 166521631) is (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide is C[C@@]1(C#N)COCc2ccc(C(=O)NCC(=O)Nc3nc(-c4cccc([C@@]56CCOC[C@@H]5C6)n4)cs3)cc21.
What is the InChIKey of (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide?
The InChIKey is GCRRDKUBXGEOEN-DTHMXLAUSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-27(15-29)16-37-12-18-6-5-17(9-20(18)27)25(35)30-11-24(34)33-26-32-22(14-38-26)21-3-2-4-23(31-21)28-7-8-36-13-19(28)10-28/h2-6,9,14,19H,7-8,10-13,16H2,1H3,(H,30,35)(H,32,33,34)/t19-,27+,28+/m0/s1.
What are the key properties of (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide?
(4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-4-methyl-N-[2-[[4-[6-[(1R,6S)-3-oxabicyclo[4.1.0]heptan-6-yl]-2-pyridinyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1,3-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 166521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).