(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C22H24N4O2S2 — CID 40794982

IUPAC(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(NC1CC1)[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C22H24N4O2S2/c27-21(23-16-10-11-16)19(15-6-2-1-3-7-15)30-22-25-24-20(18-9-5-13-29-18)26(22)14-17-8-4-12-28-17/h1-3,5-7,9,13,16-17,19H,4,8,10-12,14H2,(H,23,27)/t17-,19-/m0/s1
InChIKeyCFBBXKFKCOWQFV-HKUYNNGSSA-N
MW440.59 g/mol
LogP4.30
Rot. Bonds8

About (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 40794982) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID40794982
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESO=C(NC1CC1)[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1
InChIInChI=1S/C22H24N4O2S2/c27-21(23-16-10-11-16)19(15-6-2-1-3-7-15)30-22-25-24-20(18-9-5-13-29-18)26(22)14-17-8-4-12-28-17/h1-3,5-7,9,13,16-17,19H,4,8,10-12,14H2,(H,23,27)/t17-,19-/m0/s1
InChIKeyCFBBXKFKCOWQFV-HKUYNNGSSA-N
XLogP4.30
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide with MolForge

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Related Compounds

(2R)-N-(4-fluorophenyl)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 25351299
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
(1S)-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 39972637
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
N-cyclopropyl-2-[[2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 16537601
N-cyclopropyl-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 51209563
N-cyclopropyl-2-[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanyl-2-phenylacetamide
CID 24591748
N-[(2-chlorophenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418598
2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 25379472
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
N-(4-methoxyphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55418677

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 40794982) is (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is O=C(NC1CC1)[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)c1ccccc1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is CFBBXKFKCOWQFV-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c27-21(23-16-10-11-16)19(15-6-2-1-3-7-15)30-22-25-24-20(18-9-5-13-29-18)26(22)14-17-8-4-12-28-17/h1-3,5-7,9,13,16-17,19H,4,8,10-12,14H2,(H,23,27)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
(2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 440.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 40794982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).