(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H25N5O2S2 — CID 41020196

IUPAC(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)Oc1ccccc1
InChIInChI=1S/C20H25N5O2S2/c1-6-25-17(13(3)27-16-10-8-7-9-11-16)23-24-20(25)29-15(5)18(26)22-19-21-12(2)14(4)28-19/h7-11,13,15H,6H2,1-5H3,(H,21,22,26)/t13-,15-/m0/s1
InChIKeyQEXWUJJEVANQTF-ZFWWWQNUSA-N
MW431.59 g/mol
LogP4.63
Rot. Bonds8

About (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 41020196) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID41020196
Molecular FormulaC20H25N5O2S2
Molecular Weight431.59 g/mol
Exact Mass431.14
IUPAC Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)Oc1ccccc1
InChIInChI=1S/C20H25N5O2S2/c1-6-25-17(13(3)27-16-10-8-7-9-11-16)23-24-20(25)29-15(5)18(26)22-19-21-12(2)14(4)28-19/h7-11,13,15H,6H2,1-5H3,(H,21,22,26)/t13-,15-/m0/s1
InChIKeyQEXWUJJEVANQTF-ZFWWWQNUSA-N
XLogP4.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6495758
(2R)-2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7438978
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487036
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40932619
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9487083
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 6500548
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339423
2-[[5-[1-(2-chlorophenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 43884888
N-[[5-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 41008403
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43866817
N-[[5-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6497723
(2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 40990824

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 41020196) is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)Oc1ccccc1.
What is the InChIKey of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is QEXWUJJEVANQTF-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-6-25-17(13(3)27-16-10-8-7-9-11-16)23-24-20(25)29-15(5)18(26)22-19-21-12(2)14(4)28-19/h7-11,13,15H,6H2,1-5H3,(H,21,22,26)/t13-,15-/m0/s1.
What are the key properties of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 431.59 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-ethyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 41020196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).