(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide

C20H21F3N5O4S+ — CID 152623709

IUPAC(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide
SMILESCOC[C@H](Nc1ccc2c(c1F)OCCn1cc([N+]3=C(C=O)SC[C@H]3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C20H20F3N5O4S/c1-31-8-12(19(24)30)25-11-3-2-10-17(16(11)21)32-5-4-27-6-14(26-20(10)27)28-13(18(22)23)9-33-15(28)7-29/h2-3,6-7,12-13,18H,4-5,8-9H2,1H3,(H2-,24,25,26,30)/p+1/t12-,13-/m0/s1
InChIKeyPIGAGZFJHPYODB-STQMWFEESA-O
MW484.48 g/mol
LogP1.62
Rot. Bonds8

About (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide

(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide (PubChem CID 152623709) has the molecular formula C20H21F3N5O4S+ and a molecular weight of 484.48 g/mol. Its IUPAC name is (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide
PubChem CID152623709
Molecular FormulaC20H21F3N5O4S+
Molecular Weight484.48 g/mol
Exact Mass484.13
IUPAC Name(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide
SMILESCOC[C@H](Nc1ccc2c(c1F)OCCn1cc([N+]3=C(C=O)SC[C@H]3C(F)F)nc1-2)C(N)=O
InChIInChI=1S/C20H20F3N5O4S/c1-31-8-12(19(24)30)25-11-3-2-10-17(16(11)21)32-5-4-27-6-14(26-20(10)27)28-13(18(22)23)9-33-15(28)7-29/h2-3,6-7,12-13,18H,4-5,8-9H2,1H3,(H2-,24,25,26,30)/p+1/t12-,13-/m0/s1
InChIKeyPIGAGZFJHPYODB-STQMWFEESA-O
XLogP1.62
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide with MolForge

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Related Compounds

(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 157326253
(2S)-2-[[2-[4-(difluoromethyl)-2-sulfanylidene-1,3-oxazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 175767106
2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methoxypropanamide
CID 71908396
(2R)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-3-methoxypropanamide
CID 97073917
(2S)-6-amino-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]hexanamide
CID 162740601
2-[[2-[(1,1-difluoro-3-methylsulfanylpropan-2-yl)-formylamino]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146267150
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174996502
4-methyl-2-[[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]oxy]pentanamide
CID 58205015
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-13-thia-3,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,11-tetraen-12-yl]amino]propanamide
CID 166662072
(2R)-3-[2-[(2S)-2-(difluoromethyl)-4-methyl-6-oxopiperazin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159490446
methyl 2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanoate
CID 67050633
(4S)-3-(9-bromo-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-4-(difluoromethyl)-1,3-oxazolidine-2-thione
CID 153368595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide?
The IUPAC name of (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide (CID 152623709) is (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide.
What is the SMILES notation for (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide?
The canonical SMILES for (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide is COC[C@H](Nc1ccc2c(c1F)OCCn1cc([N+]3=C(C=O)SC[C@H]3C(F)F)nc1-2)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide?
The InChIKey is PIGAGZFJHPYODB-STQMWFEESA-O. The full InChI is InChI=1S/C20H20F3N5O4S/c1-31-8-12(19(24)30)25-11-3-2-10-17(16(11)21)32-5-4-27-6-14(26-20(10)27)28-13(18(22)23)9-33-15(28)7-29/h2-3,6-7,12-13,18H,4-5,8-9H2,1H3,(H2-,24,25,26,30)/p+1/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide?
(2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide has a molecular weight of 484.48 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4R)-4-(difluoromethyl)-2-formyl-4,5-dihydro-1,3-thiazol-3-ium-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]-3-methoxypropanamide is sourced from PubChem (CID 152623709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).