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

C27H36F2N4O2S — CID 138671119

IUPAC(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C27H36F2N4O2S/c1-19-30-23(17-36-19)8-9-25(34)31-22-6-3-20(4-7-22)11-14-33-15-12-21-5-10-26(32-24(21)13-16-33)35-18-27(2,28)29/h5,8-10,17,20,22H,3-4,6-7,11-16,18H2,1-2H3,(H,31,34)/b9-8+
InChIKeyZXKNUEOBRSNRKF-CMDGGOBGSA-N
MW518.67 g/mol
LogP5.06
Rot. Bonds9

About (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 138671119) has the molecular formula C27H36F2N4O2S and a molecular weight of 518.67 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]-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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID138671119
Molecular FormulaC27H36F2N4O2S
Molecular Weight518.67 g/mol
Exact Mass518.25
IUPAC Name(E)-N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESCc1nc(/C=C/C(=O)NC2CCC(CCN3CCc4ccc(OCC(C)(F)F)nc4CC3)CC2)cs1
InChIInChI=1S/C27H36F2N4O2S/c1-19-30-23(17-36-19)8-9-25(34)31-22-6-3-20(4-7-22)11-14-33-15-12-21-5-10-26(32-24(21)13-16-33)35-18-27(2,28)29/h5,8-10,17,20,22H,3-4,6-7,11-16,18H2,1-2H3,(H,31,34)/b9-8+
InChIKeyZXKNUEOBRSNRKF-CMDGGOBGSA-N
XLogP5.06
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide with MolForge

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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]-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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 138671119) is (E)-N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-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]-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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is Cc1nc(/C=C/C(=O)NC2CCC(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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is ZXKNUEOBRSNRKF-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H36F2N4O2S/c1-19-30-23(17-36-19)8-9-25(34)31-22-6-3-20(4-7-22)11-14-33-15-12-21-5-10-26(32-24(21)13-16-33)35-18-27(2,28)29/h5,8-10,17,20,22H,3-4,6-7,11-16,18H2,1-2H3,(H,31,34)/b9-8+.
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]-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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 518.67 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 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]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 138671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).