N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide

C27H28ClFN4O2S — CID 93003875

IUPACN-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28ClFN4O2S/c28-20-5-2-7-22(17-20)30-27(35)32-11-3-10-31(13-14-32)25(34)18-33-12-8-24-23(9-15-36-24)26(33)19-4-1-6-21(29)16-19/h1-2,4-7,9,15-17,26H,3,8,10-14,18H2,(H,30,35)/t26-/m0/s1
InChIKeySZWBIFOFZWIEDQ-SANMLTNESA-N
MW527.07 g/mol
LogP5.25
Rot. Bonds4

About N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide

N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 93003875) has the molecular formula C27H28ClFN4O2S and a molecular weight of 527.07 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
PubChem CID93003875
Molecular FormulaC27H28ClFN4O2S
Molecular Weight527.07 g/mol
Exact Mass526.16
IUPAC NameN-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C27H28ClFN4O2S/c28-20-5-2-7-22(17-20)30-27(35)32-11-3-10-31(13-14-32)25(34)18-33-12-8-24-23(9-15-36-24)26(33)19-4-1-6-21(29)16-19/h1-2,4-7,9,15-17,26H,3,8,10-14,18H2,(H,30,35)/t26-/m0/s1
InChIKeySZWBIFOFZWIEDQ-SANMLTNESA-N
XLogP5.25
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46074968
N-(4-ethylphenyl)-4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide
CID 46074976
4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 46074961
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003780
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
1-[4-(2,5-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46075017
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)-1,4-diazepan-1-yl]ethanone
CID 46168012
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074870
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 46074944
N-(3-chlorophenyl)-2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazine-1-carboxamide
CID 46078252
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193696
2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 93003804

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide (CID 93003875) is N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide is O=C(CN1CCc2sccc2[C@@H]1c1cccc(F)c1)N1CCCN(C(=O)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is SZWBIFOFZWIEDQ-SANMLTNESA-N. The full InChI is InChI=1S/C27H28ClFN4O2S/c28-20-5-2-7-22(17-20)30-27(35)32-11-3-10-31(13-14-32)25(34)18-33-12-8-24-23(9-15-36-24)26(33)19-4-1-6-21(29)16-19/h1-2,4-7,9,15-17,26H,3,8,10-14,18H2,(H,30,35)/t26-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide?
N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 527.07 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-[2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 93003875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).