N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide

C24H28FN3O3S — CID 46060412

IUPACN-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CC1CC1)CC1CN(C(=S)Nc2ccc(F)cc2)CCO1
InChIInChI=1S/C24H28FN3O3S/c1-30-22-5-3-2-4-21(22)23(29)28(14-17-6-7-17)16-20-15-27(12-13-31-20)24(32)26-19-10-8-18(25)9-11-19/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,26,32)
InChIKeyWXLMJYSQDOCNBB-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.78
Rot. Bonds7

About N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide

N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide (PubChem CID 46060412) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
PubChem CID46060412
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC NameN-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CC1CC1)CC1CN(C(=S)Nc2ccc(F)cc2)CCO1
InChIInChI=1S/C24H28FN3O3S/c1-30-22-5-3-2-4-21(22)23(29)28(14-17-6-7-17)16-20-15-27(12-13-31-20)24(32)26-19-10-8-18(25)9-11-19/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,26,32)
InChIKeyWXLMJYSQDOCNBB-UHFFFAOYSA-N
XLogP3.78
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.78
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

2-[[cyclopropylmethyl-(2-methoxybenzoyl)amino]methyl]-N-ethylmorpholine-4-carboxamide
CID 46060538
N-(cyclopropylmethyl)-N-[[4-(2,4-difluorobenzoyl)morpholin-2-yl]methyl]-2-methoxybenzamide
CID 42861726
2-[[cyclopropylmethyl-(2-methoxybenzoyl)amino]methyl]-N-prop-2-enylmorpholine-4-carboxamide
CID 46060541
N-benzyl-2-[[cyclopropylmethyl-(2-methoxybenzoyl)amino]methyl]morpholine-4-carboxamide
CID 46060542
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
N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 46060405
(2S)-2-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-N-phenylmorpholine-4-carboxamide
CID 92990157
(2R)-2-[[cyclopropylmethyl-(3-fluorobenzoyl)amino]methyl]-N-ethylmorpholine-4-carboxamide
CID 92990154
N-(cyclopropylmethyl)-N-[[4-(2,4-difluorobenzoyl)morpholin-2-yl]methyl]-3-methoxybenzamide
CID 42861711
N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]morpholine-4-carbothioamide
CID 46059468
N-(3-chlorophenyl)-2-[[cyclopropylmethyl-(3,4-dimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
CID 46060546

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide (CID 46060412) is N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(CC1CC1)CC1CN(C(=S)Nc2ccc(F)cc2)CCO1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
The InChIKey is WXLMJYSQDOCNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-30-22-5-3-2-4-21(22)23(29)28(14-17-6-7-17)16-20-15-27(12-13-31-20)24(32)26-19-10-8-18(25)9-11-19/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,26,32).
What are the key properties of N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide?
N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[4-[(4-fluorophenyl)carbamothioyl]morpholin-2-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 46060412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).