(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

C26H22F2N4O3S — CID 166521604

About (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

(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 (PubChem CID 166521604) has the molecular formula C26H22F2N4O3S and a molecular weight of 508.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166521604
• Molecular Formula: C26H22F2N4O3S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.14
• IUPAC Name: (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
• SMILES: C[C@]1(C#N)CCOc2ccc(C(=O)NCC(=O)Nc3nc(-c4cccc([C@@H]5CC5(F)F)c4)cs3)cc21
• InChI: InChI=1S/C26H22F2N4O3S/c1-25(14-29)7-8-35-21-6-5-17(10-18(21)25)23(34)30-12-22(33)32-24-31-20(13-36-24)16-4-2-3-15(9-16)19-11-26(19,27)28/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H,30,34)(H,31,32,33)/t19-,25+/m0/s1
• InChIKey: KXGLWHYUOTVOCE-UQBPGWFLSA-N
• XLogP: 4.86
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@]1(C#N)CCOc2ccc(C(=O)NCC(=O)Nc3nc(-c4cccc([C@@H]5CC5(F)F)c4)cs3)cc21.

What is the InChIKey of (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?

The InChIKey is KXGLWHYUOTVOCE-UQBPGWFLSA-N. The full InChI is InChI=1S/C26H22F2N4O3S/c1-25(14-29)7-8-35-21-6-5-17(10-18(21)25)23(34)30-12-22(33)32-24-31-20(13-36-24)16-4-2-3-15(9-16)19-11-26(19,27)28/h2-6,9-10,13,19H,7-8,11-12H2,1H3,(H,30,34)(H,31,32,33)/t19-,25+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 508.55 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166521604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).