2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

C19H28N4O3S — CID 8681921

IUPAC2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=S)NC[C@H]1CCCO1
InChIInChI=1S/C19H28N4O3S/c1-22(19(27)20-13-17-3-2-10-26-17)14-18(24)21-15-4-6-16(7-5-15)23-8-11-25-12-9-23/h4-7,17H,2-3,8-14H2,1H3,(H,20,27)(H,21,24)/t17-/m1/s1
InChIKeyPBSPRCSBRYEEQN-QGZVFWFLSA-N
MW392.53 g/mol
LogP1.45
Rot. Bonds6

About 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 8681921) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID8681921
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=S)NC[C@H]1CCCO1
InChIInChI=1S/C19H28N4O3S/c1-22(19(27)20-13-17-3-2-10-26-17)14-18(24)21-15-4-6-16(7-5-15)23-8-11-25-12-9-23/h4-7,17H,2-3,8-14H2,1H3,(H,20,27)(H,21,24)/t17-/m1/s1
InChIKeyPBSPRCSBRYEEQN-QGZVFWFLSA-N
XLogP1.45
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]oxolane-2-carboxamide
CID 9409375
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8681927
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55720056
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 108994306
2-N-(oxolan-2-ylmethyl)-1-N-(4-piperidin-1-ylphenyl)cyclopropane-1,2-dicarboxamide
CID 109133590
2-(oxolan-2-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 110696650
2-hydroxy-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51143460
N-(4-morpholin-4-ylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 40790537
N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(oxolan-2-yl)acetamide
CID 110696651
N-(oxolan-2-ylmethyl)-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 108994393

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 8681921) is 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=S)NC[C@H]1CCCO1.
What is the InChIKey of 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is PBSPRCSBRYEEQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-22(19(27)20-13-17-3-2-10-26-17)14-18(24)21-15-4-6-16(7-5-15)23-8-11-25-12-9-23/h4-7,17H,2-3,8-14H2,1H3,(H,20,27)(H,21,24)/t17-/m1/s1.
What are the key properties of 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 392.53 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(2R)-oxolan-2-yl]methylcarbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 8681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).