5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C28H37N3OS — CID 3187998

IUPAC5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCC(C)(C)c1ccc(C2=NCC(=O)N(CCN3CCCCC3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C28H37N3OS/c1-28(2,3)21-13-11-20(12-14-21)26-25-22-9-5-6-10-23(22)33-27(25)31(24(32)19-29-26)18-17-30-15-7-4-8-16-30/h11-14H,4-10,15-19H2,1-3H3
InChIKeyHCYFSUKMJDRPJQ-UHFFFAOYSA-N
MW463.69 g/mol
LogP5.59
Rot. Bonds4

About 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 3187998) has the molecular formula C28H37N3OS and a molecular weight of 463.69 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID3187998
Molecular FormulaC28H37N3OS
Molecular Weight463.69 g/mol
Exact Mass463.27
IUPAC Name5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCC(C)(C)c1ccc(C2=NCC(=O)N(CCN3CCCCC3)c3sc4c(c32)CCCC4)cc1
InChIInChI=1S/C28H37N3OS/c1-28(2,3)21-13-11-20(12-14-21)26-25-22-9-5-6-10-23(22)33-27(25)31(24(32)19-29-26)18-17-30-15-7-4-8-16-30/h11-14H,4-10,15-19H2,1-3H3
InChIKeyHCYFSUKMJDRPJQ-UHFFFAOYSA-N
XLogP5.59
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.69
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173764
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
ethyl 2-[5-(4-tert-butylphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]propanoate
CID 3188033
9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170573
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715
13-(4-tert-butylphenyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 135459299
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
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173781
N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
CID 46344489
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366265
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
2-[13-(4-bromophenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]-N-(furan-2-ylmethyl)acetamide
CID 3187977

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 3187998) is 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is CC(C)(C)c1ccc(C2=NCC(=O)N(CCN3CCCCC3)c3sc4c(c32)CCCC4)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is HCYFSUKMJDRPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3OS/c1-28(2,3)21-13-11-20(12-14-21)26-25-22-9-5-6-10-23(22)33-27(25)31(24(32)19-29-26)18-17-30-15-7-4-8-16-30/h11-14H,4-10,15-19H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 463.69 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3187998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).