N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide

C25H28F4N4O2S — CID 42862609

IUPACN-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)CC1
InChIInChI=1S/C25H28F4N4O2S/c26-20-6-8-21(9-7-20)30-24(36)33-14-15-35-22(17-33)16-31-10-1-11-32(13-12-31)23(34)18-2-4-19(5-3-18)25(27,28)29/h2-9,22H,1,10-17H2,(H,30,36)
InChIKeyXBDWTTLQXMRQEA-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.09
Rot. Bonds4

About N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide

N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide (PubChem CID 42862609) has the molecular formula C25H28F4N4O2S and a molecular weight of 524.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide
PubChem CID42862609
Molecular FormulaC25H28F4N4O2S
Molecular Weight524.58 g/mol
Exact Mass524.19
IUPAC NameN-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)CC1
InChIInChI=1S/C25H28F4N4O2S/c26-20-6-8-21(9-7-20)30-24(36)33-14-15-35-22(17-33)16-31-10-1-11-32(13-12-31)23(34)18-2-4-19(5-3-18)25(27,28)29/h2-9,22H,1,10-17H2,(H,30,36)
InChIKeyXBDWTTLQXMRQEA-UHFFFAOYSA-N
XLogP4.09
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-4-(furan-2-carbonyl)morpholin-2-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 92988082
(2S)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990013
(2R)-2-[[4-(naphthalene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990012
N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
CID 46059468
N-cyclopentyl-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-4-methoxybenzamide
CID 42862616
(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800
(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9466788
[4-[[4-(3-fluorobenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42861807
2-(4-fluorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 55698518
(4-fluorophenyl)-[2-[[3-(trifluoromethyl)phenoxy]methyl]morpholin-4-yl]methanone
CID 71955614

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide (CID 42862609) is N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide is O=C(c1ccc(C(F)(F)F)cc1)N1CCCN(CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)CC1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide?
The InChIKey is XBDWTTLQXMRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O2S/c26-20-6-8-21(9-7-20)30-24(36)33-14-15-35-22(17-33)16-31-10-1-11-32(13-12-31)23(34)18-2-4-19(5-3-18)25(27,28)29/h2-9,22H,1,10-17H2,(H,30,36).
What are the key properties of N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide?
N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide has a molecular weight of 524.58 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 42862609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).