N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide

C25H32FN3O4S — CID 93338959

IUPACN-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(C)C)C[C@@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)cc1OC
InChIInChI=1S/C25H32FN3O4S/c1-17(2)14-29(24(30)18-5-10-22(31-3)23(13-18)32-4)16-21-15-28(11-12-33-21)25(34)27-20-8-6-19(26)7-9-20/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H,27,34)/t21-/m0/s1
InChIKeyJBFJEMXHTODBDQ-NRFANRHFSA-N
MW489.61 g/mol
LogP4.04
Rot. Bonds8

About N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide

N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 93338959) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound NameN-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
PubChem CID93338959
Molecular FormulaC25H32FN3O4S
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC NameN-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CC(C)C)C[C@@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)cc1OC
InChIInChI=1S/C25H32FN3O4S/c1-17(2)14-29(24(30)18-5-10-22(31-3)23(13-18)32-4)16-21-15-28(11-12-33-21)25(34)27-20-8-6-19(26)7-9-20/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H,27,34)/t21-/m0/s1
InChIKeyJBFJEMXHTODBDQ-NRFANRHFSA-N
XLogP4.04
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[[(3,4-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]morpholine-4-carboxamide
CID 46059962
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 46060412
N-cyclopentyl-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-4-methoxybenzamide
CID 42862616
N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 46060405
(2R)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 93338501
4-fluoro-N-(2-methylpropyl)-N-[[4-(2-phenoxyacetyl)morpholin-2-yl]methyl]benzamide
CID 46059529
4-fluoro-N-(2-methylpropyl)-N-[[(2S)-4-(2-phenoxyacetyl)morpholin-2-yl]methyl]benzamide
CID 93338082
N-[[4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 42862035
N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
CID 46059953
N-[[4-(furan-3-carbonyl)morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
CID 46059623
N-[[4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 46059631
2-[[(3,4-dimethoxybenzoyl)-(2-morpholin-4-ylethyl)amino]methyl]-N-ethylmorpholine-4-carboxamide
CID 46060500

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide (CID 93338959) is N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide is COc1ccc(C(=O)N(CC(C)C)C[C@@H]2CN(C(=S)Nc3ccc(F)cc3)CCO2)cc1OC.
What is the InChIKey of N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide?
The InChIKey is JBFJEMXHTODBDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-17(2)14-29(24(30)18-5-10-22(31-3)23(13-18)32-4)16-21-15-28(11-12-33-21)25(34)27-20-8-6-19(26)7-9-20/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H,27,34)/t21-/m0/s1.
What are the key properties of N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide?
N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 489.61 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 93338959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).