[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone

C27H31N3O3S — CID 134151468

IUPAC[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone
SMILESCN1CCCC(COc2cc(-c3nc4ccccc4s3)cc3c2OCCN(C(=O)C2CC2)C3)C1
InChIInChI=1S/C27H31N3O3S/c1-29-10-4-5-18(15-29)17-33-23-14-20(26-28-22-6-2-3-7-24(22)34-26)13-21-16-30(11-12-32-25(21)23)27(31)19-8-9-19/h2-3,6-7,13-14,18-19H,4-5,8-12,15-17H2,1H3
InChIKeyWZPAYOLUIRGKLW-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.81
Rot. Bonds5

About [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone

[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone (PubChem CID 134151468) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone
PubChem CID134151468
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone
SMILESCN1CCCC(COc2cc(-c3nc4ccccc4s3)cc3c2OCCN(C(=O)C2CC2)C3)C1
InChIInChI=1S/C27H31N3O3S/c1-29-10-4-5-18(15-29)17-33-23-14-20(26-28-22-6-2-3-7-24(22)34-26)13-21-16-30(11-12-32-25(21)23)27(31)19-8-9-19/h2-3,6-7,13-14,18-19H,4-5,8-12,15-17H2,1H3
InChIKeyWZPAYOLUIRGKLW-UHFFFAOYSA-N
XLogP4.81
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone?
The IUPAC name of [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone (CID 134151468) is [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone.
What is the SMILES notation for [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone?
The canonical SMILES for [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone is CN1CCCC(COc2cc(-c3nc4ccccc4s3)cc3c2OCCN(C(=O)C2CC2)C3)C1.
What is the InChIKey of [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone?
The InChIKey is WZPAYOLUIRGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-29-10-4-5-18(15-29)17-33-23-14-20(26-28-22-6-2-3-7-24(22)34-26)13-21-16-30(11-12-32-25(21)23)27(31)19-8-9-19/h2-3,6-7,13-14,18-19H,4-5,8-12,15-17H2,1H3.
What are the key properties of [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone?
[7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone has a molecular weight of 477.63 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,3-benzothiazol-2-yl)-9-[(1-methylpiperidin-3-yl)methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-cyclopropylmethanone is sourced from PubChem (CID 134151468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).