(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

C24H30N4O2S — CID 40785630

IUPAC(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C24H30N4O2S/c1-17(2)16-28-22-7-5-4-6-21(22)26-24(28)31-18(3)23(29)25-19-8-10-20(11-9-19)27-12-14-30-15-13-27/h4-11,17-18H,12-16H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyNNRMNROCGLUOBU-GOSISDBHSA-N
MW438.60 g/mol
LogP4.65
Rot. Bonds7

About (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 40785630) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID40785630
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21
InChIInChI=1S/C24H30N4O2S/c1-17(2)16-28-22-7-5-4-6-21(22)26-24(28)31-18(3)23(29)25-19-8-10-20(11-9-19)27-12-14-30-15-13-27/h4-11,17-18H,12-16H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyNNRMNROCGLUOBU-GOSISDBHSA-N
XLogP4.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2094598
2-(3-ethyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 46567799
(2R)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 25357550
(2R)-N-cyclopropyl-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7246705
(2S)-N-(3-cyanophenyl)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylpropanamide
CID 7224544
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-(4-ethylphenyl)propanamide
CID 7171358
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078517
(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078516
(2S)-2-(1-benzylimidazol-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 25339313
(2R)-N-(4-morpholin-4-ylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 2474766
2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 42902138

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 40785630) is (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is CC(C)Cn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21.
What is the InChIKey of (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is NNRMNROCGLUOBU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-17(2)16-28-22-7-5-4-6-21(22)26-24(28)31-18(3)23(29)25-19-8-10-20(11-9-19)27-12-14-30-15-13-27/h4-11,17-18H,12-16H2,1-3H3,(H,25,29)/t18-/m1/s1.
What are the key properties of (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 438.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 40785630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).