3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

C22H24N4O2S — CID 75201981

IUPAC3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESCc1nc(C=C2CCN(C(=O)/C=C/c3cnc4c(c3)CCCC(=O)N4)CC2)cs1
InChIInChI=1S/C22H24N4O2S/c1-15-24-19(14-29-15)12-16-7-9-26(10-8-16)21(28)6-5-17-11-18-3-2-4-20(27)25-22(18)23-13-17/h5-6,11-14H,2-4,7-10H2,1H3,(H,23,25,27)/b6-5+
InChIKeyYRXDCUZJLYJXDS-AATRIKPKSA-N
MW408.53 g/mol
LogP3.84
Rot. Bonds3

About 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one

3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (PubChem CID 75201981) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.

Molecular Properties

Compound Name3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
PubChem CID75201981
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
SMILESCc1nc(C=C2CCN(C(=O)/C=C/c3cnc4c(c3)CCCC(=O)N4)CC2)cs1
InChIInChI=1S/C22H24N4O2S/c1-15-24-19(14-29-15)12-16-7-9-26(10-8-16)21(28)6-5-17-11-18-3-2-4-20(27)25-22(18)23-13-17/h5-6,11-14H,2-4,7-10H2,1H3,(H,23,25,27)/b6-5+
InChIKeyYRXDCUZJLYJXDS-AATRIKPKSA-N
XLogP3.84
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The IUPAC name of 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one (CID 75201981) is 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one.
What is the SMILES notation for 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The canonical SMILES for 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is Cc1nc(C=C2CCN(C(=O)/C=C/c3cnc4c(c3)CCCC(=O)N4)CC2)cs1.
What is the InChIKey of 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
The InChIKey is YRXDCUZJLYJXDS-AATRIKPKSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15-24-19(14-29-15)12-16-7-9-26(10-8-16)21(28)6-5-17-11-18-3-2-4-20(27)25-22(18)23-13-17/h5-6,11-14H,2-4,7-10H2,1H3,(H,23,25,27)/b6-5+.
What are the key properties of 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one?
3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one has a molecular weight of 408.53 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one is sourced from PubChem (CID 75201981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).