(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide

C22H30N4O2S — CID 163633721

IUPAC(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide
SMILESCC[C@H]1C[C@@H](C(N)=O)N(C(=O)Cc2nc(C)c(-c3ccnc(C(C)(C)C)c3)s2)C1
InChIInChI=1S/C22H30N4O2S/c1-6-14-9-16(21(23)28)26(12-14)19(27)11-18-25-13(2)20(29-18)15-7-8-24-17(10-15)22(3,4)5/h7-8,10,14,16H,6,9,11-12H2,1-5H3,(H2,23,28)/t14-,16-/m0/s1
InChIKeyLNWLMRVDEASRQF-HOCLYGCPSA-N
MW414.58 g/mol
LogP3.47
Rot. Bonds5

About (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide

(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide (PubChem CID 163633721) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide
PubChem CID163633721
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide
SMILESCC[C@H]1C[C@@H](C(N)=O)N(C(=O)Cc2nc(C)c(-c3ccnc(C(C)(C)C)c3)s2)C1
InChIInChI=1S/C22H30N4O2S/c1-6-14-9-16(21(23)28)26(12-14)19(27)11-18-25-13(2)20(29-18)15-7-8-24-17(10-15)22(3,4)5/h7-8,10,14,16H,6,9,11-12H2,1-5H3,(H2,23,28)/t14-,16-/m0/s1
InChIKeyLNWLMRVDEASRQF-HOCLYGCPSA-N
XLogP3.47
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide (CID 163633721) is (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide is CC[C@H]1C[C@@H](C(N)=O)N(C(=O)Cc2nc(C)c(-c3ccnc(C(C)(C)C)c3)s2)C1.
What is the InChIKey of (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide?
The InChIKey is LNWLMRVDEASRQF-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-14-9-16(21(23)28)26(12-14)19(27)11-18-25-13(2)20(29-18)15-7-8-24-17(10-15)22(3,4)5/h7-8,10,14,16H,6,9,11-12H2,1-5H3,(H2,23,28)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide?
(2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-1,3-thiazol-2-yl]acetyl]-4-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163633721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).