1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C27H31N3O3S2 — CID 93008726

IUPAC1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S2/c31-26(28-15-7-16-30(20-19-28)35(32,33)23-10-5-2-6-11-23)13-18-29-17-12-25-24(14-21-34-25)27(29)22-8-3-1-4-9-22/h1-6,8-11,14,21,27H,7,12-13,15-20H2/t27-/m0/s1
InChIKeyURDPOZYHXFYTCI-MHZLTWQESA-N
MW509.70 g/mol
LogP4.01
Rot. Bonds6

About 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 93008726) has the molecular formula C27H31N3O3S2 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID93008726
Molecular FormulaC27H31N3O3S2
Molecular Weight509.70 g/mol
Exact Mass509.18
IUPAC Name1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C27H31N3O3S2/c31-26(28-15-7-16-30(20-19-28)35(32,33)23-10-5-2-6-11-23)13-18-29-17-12-25-24(14-21-34-25)27(29)22-8-3-1-4-9-22/h1-6,8-11,14,21,27H,7,12-13,15-20H2/t27-/m0/s1
InChIKeyURDPOZYHXFYTCI-MHZLTWQESA-N
XLogP4.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.70
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98195101
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008308
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078345
1-[4-(4-butylbenzoyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876160
3-cyclopentyl-1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 24719102
1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
CID 98396545
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
1-(3-methyl-4-propanoylpiperazin-1-yl)-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876165
3,3-dimethyl-1-[4-[3-[(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 93008436
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24719104
3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 93008439
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 93008726) is 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is O=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is URDPOZYHXFYTCI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O3S2/c31-26(28-15-7-16-30(20-19-28)35(32,33)23-10-5-2-6-11-23)13-18-29-17-12-25-24(14-21-34-25)27(29)22-8-3-1-4-9-22/h1-6,8-11,14,21,27H,7,12-13,15-20H2/t27-/m0/s1.
What are the key properties of 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 509.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 93008726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).