N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide

C24H34N4O3S — CID 30035436

IUPACN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H34N4O3S/c1-18-19(2)28(16-21-9-6-11-30-21)24(26-18)32-17-23(29)25-13-22-15-27(10-12-31-22)14-20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9-17H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyPOFLUMKCNNAFNA-VXKWHMMOSA-N
MW458.63 g/mol
LogP2.79
Rot. Bonds9

About N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide

N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide (PubChem CID 30035436) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
PubChem CID30035436
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC NameN-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C24H34N4O3S/c1-18-19(2)28(16-21-9-6-11-30-21)24(26-18)32-17-23(29)25-13-22-15-27(10-12-31-22)14-20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9-17H2,1-2H3,(H,25,29)/t21-,22-/m0/s1
InChIKeyPOFLUMKCNNAFNA-VXKWHMMOSA-N
XLogP2.79
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide
CID 98684224
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4-benzylmorpholin-2-yl)methyl]acetamide
CID 24578468
N-benzyl-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 41473395
N-[(4-benzylmorpholin-2-yl)methyl]-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24576229
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 24580305
N-[(4-benzylmorpholin-2-yl)methyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42982505
2-[[5-[2-[(4-benzylmorpholin-2-yl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 24576237
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519
N-[(4-benzylmorpholin-2-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 42886737
2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 93255820

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide (CID 30035436) is N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide is Cc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide?
The InChIKey is POFLUMKCNNAFNA-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-18-19(2)28(16-21-9-6-11-30-21)24(26-18)32-17-23(29)25-13-22-15-27(10-12-31-22)14-20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9-17H2,1-2H3,(H,25,29)/t21-,22-/m0/s1.
What are the key properties of N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide?
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide has a molecular weight of 458.63 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 30035436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).