N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide

C26H33FN4O4S — CID 46060405

IUPACN-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)c1
InChIInChI=1S/C26H33FN4O4S/c1-33-23-4-2-3-20(17-23)25(32)30(10-9-29-11-14-34-15-12-29)18-24-19-31(13-16-35-24)26(36)28-22-7-5-21(27)6-8-22/h2-8,17,24H,9-16,18-19H2,1H3,(H,28,36)
InChIKeyLPSYNWIEBWOUBT-UHFFFAOYSA-N
MW516.64 g/mol
LogP2.71
Rot. Bonds8

About N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide

N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46060405) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID46060405
Molecular FormulaC26H33FN4O4S
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC NameN-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
SMILESCOc1cccc(C(=O)N(CCN2CCOCC2)CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)c1
InChIInChI=1S/C26H33FN4O4S/c1-33-23-4-2-3-20(17-23)25(32)30(10-9-29-11-14-34-15-12-29)18-24-19-31(13-16-35-24)26(36)28-22-7-5-21(27)6-8-22/h2-8,17,24H,9-16,18-19H2,1H3,(H,28,36)
InChIKeyLPSYNWIEBWOUBT-UHFFFAOYSA-N
XLogP2.71
TPSA66.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-fluorobenzoyl)-(2-morpholin-4-ylethyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 42862635
3-fluoro-N-[[4-(4-fluorobenzoyl)morpholin-2-yl]methyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42861962
N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
CID 46059468
N-[[4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 46060357
N-[[(2R)-4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3,4-dimethoxy-N-(2-methylpropyl)benzamide
CID 93338959
N-cyclopentyl-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-4-methoxybenzamide
CID 42862616
2-[[(3,4-dimethoxybenzoyl)-(2-morpholin-4-ylethyl)amino]methyl]-N-ethylmorpholine-4-carboxamide
CID 46060500
N-[[4-(2,4-difluorobenzoyl)morpholin-2-yl]methyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 46059905
(2R)-2-[[(3-methoxybenzoyl)-(2-methylpropyl)amino]methyl]-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 93338501
N-[[4-(4-chlorobenzoyl)morpholin-2-yl]methyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 42861929
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
CID 46060412
N-[[(2R)-4-(1,3-benzodioxole-5-carbonyl)morpholin-2-yl]methyl]-3-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 92988291

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide (CID 46060405) is N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide is COc1cccc(C(=O)N(CCN2CCOCC2)CC2CN(C(=S)Nc3ccc(F)cc3)CCO2)c1.
What is the InChIKey of N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LPSYNWIEBWOUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c1-33-23-4-2-3-20(17-23)25(32)30(10-9-29-11-14-34-15-12-29)18-24-19-31(13-16-35-24)26(36)28-22-7-5-21(27)6-8-22/h2-8,17,24H,9-16,18-19H2,1H3,(H,28,36).
What are the key properties of N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide?
N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 516.64 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).