(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H31N5O2S — CID 28956931

IUPAC(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)cs1
InChIInChI=1S/C26H31N5O2S/c1-19(2)25-28-22(18-34-25)26(32)31-13-14-33-23-7-6-20(15-21(23)17-31)16-29-9-11-30(12-10-29)24-5-3-4-8-27-24/h3-8,15,18-19H,9-14,16-17H2,1-2H3
InChIKeyAKPFULDKCROUST-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.02
Rot. Bonds5

About (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 28956931) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID28956931
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)cs1
InChIInChI=1S/C26H31N5O2S/c1-19(2)25-28-22(18-34-25)26(32)31-13-14-33-23-7-6-20(15-21(23)17-31)16-29-9-11-30(12-10-29)24-5-3-4-8-27-24/h3-8,15,18-19H,9-14,16-17H2,1-2H3
InChIKeyAKPFULDKCROUST-UHFFFAOYSA-N
XLogP4.02
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 28956931) is (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CC(C)c1nc(C(=O)N2CCOc3ccc(CN4CCN(c5ccccn5)CC4)cc3C2)cs1.
What is the InChIKey of (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is AKPFULDKCROUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-19(2)25-28-22(18-34-25)26(32)31-13-14-33-23-7-6-20(15-21(23)17-31)16-29-9-11-30(12-10-29)24-5-3-4-8-27-24/h3-8,15,18-19H,9-14,16-17H2,1-2H3.
What are the key properties of (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 477.63 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-1,3-thiazol-4-yl)-[7-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 28956931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).