(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide

C25H29N3O2S — CID 1169968

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H29N3O2S/c1-17-9-7-10-18(2)23(17)27-24(29)19(3)31-25-26-15-22(20-11-5-4-6-12-20)28(25)16-21-13-8-14-30-21/h4-7,9-12,15,19,21H,8,13-14,16H2,1-3H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHMSXTBWSNQGTGY-FPOVZHCZSA-N
MW435.59 g/mol
LogP5.47
Rot. Bonds7

About (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide

(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide (PubChem CID 1169968) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
PubChem CID1169968
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
SMILESCc1cccc(C)c1NC(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1
InChIInChI=1S/C25H29N3O2S/c1-17-9-7-10-18(2)23(17)27-24(29)19(3)31-25-26-15-22(20-11-5-4-6-12-20)28(25)16-21-13-8-14-30-21/h4-7,9-12,15,19,21H,8,13-14,16H2,1-3H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyHMSXTBWSNQGTGY-FPOVZHCZSA-N
XLogP5.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-phenylpropanamide
CID 24591682
(2R)-N-methyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 30943083
(2R)-N-ethyl-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790828
(2R)-N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 40790824
(2R)-N-(3-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 25417286
2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 24591684
N-(1,1-dioxothiolan-3-yl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 24591766
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014574
N-cyclopropyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 24591748
ethyl 1-[2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 55486464
N-(2-cyanoethyl)-N-(4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 55563382
N-ethyl-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylacetamide
CID 42084151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide (CID 1169968) is (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide is Cc1cccc(C)c1NC(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide?
The InChIKey is HMSXTBWSNQGTGY-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-9-7-10-18(2)23(17)27-24(29)19(3)31-25-26-15-22(20-11-5-4-6-12-20)28(25)16-21-13-8-14-30-21/h4-7,9-12,15,19,21H,8,13-14,16H2,1-3H3,(H,27,29)/t19-,21-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide?
(2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide has a molecular weight of 435.59 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1169968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).