(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C23H31N3O3S — CID 45167038

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)C1
InChIInChI=1S/C23H31N3O3S/c1-16-22(30-17(2)24-16)23(27)26-9-10-29-21-7-6-18(11-20(21)14-26)12-25-8-4-5-19(13-25)15-28-3/h6-7,11,19H,4-5,8-10,12-15H2,1-3H3
InChIKeyDNYKHQHPCWRWOR-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.65
Rot. Bonds5

About (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 45167038) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID45167038
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCOCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)C1
InChIInChI=1S/C23H31N3O3S/c1-16-22(30-17(2)24-16)23(27)26-9-10-29-21-7-6-18(11-20(21)14-26)12-25-8-4-5-19(13-25)15-28-3/h6-7,11,19H,4-5,8-10,12-15H2,1-3H3
InChIKeyDNYKHQHPCWRWOR-UHFFFAOYSA-N
XLogP3.65
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 45167038) is (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is COCC1CCCN(Cc2ccc3c(c2)CN(C(=O)c2sc(C)nc2C)CCO3)C1.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is DNYKHQHPCWRWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-16-22(30-17(2)24-16)23(27)26-9-10-29-21-7-6-18(11-20(21)14-26)12-25-8-4-5-19(13-25)15-28-3/h6-7,11,19H,4-5,8-10,12-15H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 429.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[7-[[3-(methoxymethyl)piperidin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 45167038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).