(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C28H36F2N4O2S — CID 145451298

IUPAC(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)/N=C/C2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C28H36F2N4O2S/c1-20-32-24(18-37-20)8-9-26(35)31-17-22-5-3-21(4-6-22)11-14-34-15-12-23-7-10-27(33-25(23)13-16-34)36-19-28(2,29)30/h7-10,17-18,21-22H,3-6,11-16,19H2,1-2H3/b9-8+,31-17+
InChIKeyNSKRIBAGFYDECE-MHMSLQBRSA-N
MW530.69 g/mol
LogP5.79
Rot. Bonds9

About (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 145451298) has the molecular formula C28H36F2N4O2S and a molecular weight of 530.69 g/mol. Its IUPAC name is (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID145451298
Molecular FormulaC28H36F2N4O2S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)/N=C/C2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C28H36F2N4O2S/c1-20-32-24(18-37-20)8-9-26(35)31-17-22-5-3-21(4-6-22)11-14-34-15-12-23-7-10-27(33-25(23)13-16-34)36-19-28(2,29)30/h7-10,17-18,21-22H,3-6,11-16,19H2,1-2H3/b9-8+,31-17+
InChIKeyNSKRIBAGFYDECE-MHMSLQBRSA-N
XLogP5.79
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide
CID 145451469
N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 145452041
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 138671499
1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(3-fluoro-1-methylpyrazol-4-yl)propan-2-one
CID 159889327
(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]methylidene]-3-pyrimidin-5-ylprop-2-enamide
CID 145452100
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-methoxy-1,2-oxazol-5-yl)acetamide
CID 138670727
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(3-fluoro-1-methylpyrazol-4-yl)acetamide
CID 155347565
N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyltriazol-4-yl)acetamide
CID 155347543
2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide
CID 155347507
2-(2-methyl-1,3-oxazol-5-yl)-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]acetamide
CID 138671111
1-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]-4-fluorocyclohexyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-one
CID 159414329
2-methyl-N-[4-[2-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]imidazo[1,2-a]pyridine-5-carboxamide
CID 162573603

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 145451298) is (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)/N=C/C2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cs1.
What is the InChIKey of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is NSKRIBAGFYDECE-MHMSLQBRSA-N. The full InChI is InChI=1S/C28H36F2N4O2S/c1-20-32-24(18-37-20)8-9-26(35)31-17-22-5-3-21(4-6-22)11-14-34-15-12-23-7-10-27(33-25(23)13-16-34)36-19-28(2,29)30/h7-10,17-18,21-22H,3-6,11-16,19H2,1-2H3/b9-8+,31-17+.
What are the key properties of (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 530.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 145451298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).