5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C27H33N3O3S — CID 20956335

IUPAC5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCCC(C(=O)N1CCCCC1)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C27H33N3O3S/c1-3-21(26(32)29-15-7-4-8-16-29)30-23(31)17-28-25(18-11-13-19(33-2)14-12-18)24-20-9-5-6-10-22(20)34-27(24)30/h11-14,21H,3-10,15-17H2,1-2H3
InChIKeyWKMVEUZFZFMNML-UHFFFAOYSA-N
MW479.65 g/mol
LogP4.61
Rot. Bonds5

About 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 20956335) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID20956335
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCCC(C(=O)N1CCCCC1)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1
InChIInChI=1S/C27H33N3O3S/c1-3-21(26(32)29-15-7-4-8-16-29)30-23(31)17-28-25(18-11-13-19(33-2)14-12-18)24-20-9-5-6-10-22(20)34-27(24)30/h11-14,21H,3-10,15-17H2,1-2H3
InChIKeyWKMVEUZFZFMNML-UHFFFAOYSA-N
XLogP4.61
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 20956335) is 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is CCC(C(=O)N1CCCCC1)N1C(=O)CN=C(c2ccc(OC)cc2)c2c1sc1c2CCCC1.
What is the InChIKey of 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is WKMVEUZFZFMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-3-21(26(32)29-15-7-4-8-16-29)30-23(31)17-28-25(18-11-13-19(33-2)14-12-18)24-20-9-5-6-10-22(20)34-27(24)30/h11-14,21H,3-10,15-17H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 479.65 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).