N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

C20H24FN3O2S — CID 60524022

IUPACN-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(F)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-14-4-5-17(21)12-18(14)22-19(25)15(2)23-7-3-8-24(10-9-23)20(26)16-6-11-27-13-16/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,22,25)
InChIKeyBYQBHFOZYMKLQY-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.37
Rot. Bonds4

About N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide

N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (PubChem CID 60524022) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
PubChem CID60524022
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC NameN-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
SMILESCc1ccc(F)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-14-4-5-17(21)12-18(14)22-19(25)15(2)23-7-3-8-24(10-9-23)20(26)16-6-11-27-13-16/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,22,25)
InChIKeyBYQBHFOZYMKLQY-UHFFFAOYSA-N
XLogP3.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 60523878
(2R)-N-(2,5-dimethylphenyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]propanamide
CID 36877338
N-(5-fluoro-2-methylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114110
(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 37057679
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
2-[4-(thiophene-3-carbonyl)piperazin-1-yl]propanethioamide
CID 55201014
N-cyclopropyl-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]propanamide
CID 86916677
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 55544240
[4-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 95579506
2-(4-acetylpiperazin-1-yl)-N-(2-methylphenyl)propanamide
CID 51167865
N-ethyl-N-(2-methylprop-2-enyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide
CID 87022176
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide (CID 60524022) is N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is Cc1ccc(F)cc1NC(=O)C(C)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
The InChIKey is BYQBHFOZYMKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-14-4-5-17(21)12-18(14)22-19(25)15(2)23-7-3-8-24(10-9-23)20(26)16-6-11-27-13-16/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,22,25).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide?
N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide has a molecular weight of 389.50 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propanamide is sourced from PubChem (CID 60524022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).