(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

C18H17F2N5O3S — CID 175767106

IUPAC(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
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(-n3c(C(F)F)coc3=S)nc1-2)C(N)=O
InChIInChI=1S/C18H17F2N5O3S/c1-9(16(21)26)22-10-2-3-11-13(6-10)27-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-28-18(25)29/h2-3,6-9,15,22H,4-5H2,1H3,(H2,21,26)/t9-/m0/s1
InChIKeyFRMMMPXJLQIAOR-VIFPVBQESA-N
MW421.43 g/mol
LogP3.28
Rot. Bonds5

About (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

(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 (PubChem CID 175767106) has the molecular formula C18H17F2N5O3S and a molecular weight of 421.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175767106
Molecular FormulaC18H17F2N5O3S
Molecular Weight421.43 g/mol
Exact Mass421.10
IUPAC Name(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
SMILESC[C@H](Nc1ccc2c(c1)OCCn1cc(-n3c(C(F)F)coc3=S)nc1-2)C(N)=O
InChIInChI=1S/C18H17F2N5O3S/c1-9(16(21)26)22-10-2-3-11-13(6-10)27-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-28-18(25)29/h2-3,6-9,15,22H,4-5H2,1H3,(H2,21,26)/t9-/m0/s1
InChIKeyFRMMMPXJLQIAOR-VIFPVBQESA-N
XLogP3.28
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2S)-2-[[2-(5,5-difluoro-2-oxo-1,3-oxazepan-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174994019
(2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 135123114
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoic acid
CID 176675069
(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524819
azanium (2S)-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanoate
CID 142375505
2-cyclopropyl-2-[[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]acetamide
CID 146234413
(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
(2S)-2-[[4-[4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-9-oxa-3,6,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]amino]propanamide
CID 166662197
(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
(2S)-2-[[4-[(4S)-4-(difluoromethyl)-2-(oxomethylidene)-1,3-oxazolidin-3-yl]-9-oxa-3,6,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaen-12-yl]amino]propanamide
CID 176524787

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Nc1ccc2c(c1)OCCn1cc(-n3c(C(F)F)coc3=S)nc1-2)C(N)=O.
What is the InChIKey of (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?
The InChIKey is FRMMMPXJLQIAOR-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F2N5O3S/c1-9(16(21)26)22-10-2-3-11-13(6-10)27-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-28-18(25)29/h2-3,6-9,15,22H,4-5H2,1H3,(H2,21,26)/t9-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175767106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).