1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C33H41N3O2S — CID 46078524

IUPAC1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C33H41N3O2S/c1-23-9-6-7-10-27(23)30-28-16-22-39-29(28)15-19-36(30)24(2)31(37)34-17-8-18-35(21-20-34)32(38)25-11-13-26(14-12-25)33(3,4)5/h6-7,9-14,16,22,24,30H,8,15,17-21H2,1-5H3
InChIKeyVGZUEQGSTMMCAP-UHFFFAOYSA-N
MW543.78 g/mol
LogP6.06
Rot. Bonds4

About 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 46078524) has the molecular formula C33H41N3O2S and a molecular weight of 543.78 g/mol. Its IUPAC name is 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID46078524
Molecular FormulaC33H41N3O2S
Molecular Weight543.78 g/mol
Exact Mass543.29
IUPAC Name1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C33H41N3O2S/c1-23-9-6-7-10-27(23)30-28-16-22-39-29(28)15-19-36(30)24(2)31(37)34-17-8-18-35(21-20-34)32(38)25-11-13-26(14-12-25)33(3,4)5/h6-7,9-14,16,22,24,30H,8,15,17-21H2,1-5H3
InChIKeyVGZUEQGSTMMCAP-UHFFFAOYSA-N
XLogP6.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.78
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

2,2-dimethyl-1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 93008543
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637989
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 98637901
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078664
(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008538
(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 98293613
(2S)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 98293614
(2S)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008558
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 129427484
(2R)-1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129427233
(2R)-1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129427511
(2S)-1-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 129427700

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 46078524) is 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1C1c2ccsc2CCN1C(C)C(=O)N1CCCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is VGZUEQGSTMMCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2S/c1-23-9-6-7-10-27(23)30-28-16-22-39-29(28)15-19-36(30)24(2)31(37)34-17-8-18-35(21-20-34)32(38)25-11-13-26(14-12-25)33(3,4)5/h6-7,9-14,16,22,24,30H,8,15,17-21H2,1-5H3.
What are the key properties of 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 543.78 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 46078524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).