(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

C18H24N4OS — CID 89054096

IUPAC(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(N2CCC[C@H]2C(=O)Nc2nc(C(C)(C)C)cs2)nc1
InChIInChI=1S/C18H24N4OS/c1-12-7-8-15(19-10-12)22-9-5-6-13(22)16(23)21-17-20-14(11-24-17)18(2,3)4/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,20,21,23)/t13-/m0/s1
InChIKeyQCQRVDZINRUFHD-ZDUSSCGKSA-N
MW344.48 g/mol
LogP3.75
Rot. Bonds3

About (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide

(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (PubChem CID 89054096) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
PubChem CID89054096
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide
SMILESCc1ccc(N2CCC[C@H]2C(=O)Nc2nc(C(C)(C)C)cs2)nc1
InChIInChI=1S/C18H24N4OS/c1-12-7-8-15(19-10-12)22-9-5-6-13(22)16(23)21-17-20-14(11-24-17)18(2,3)4/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,20,21,23)/t13-/m0/s1
InChIKeyQCQRVDZINRUFHD-ZDUSSCGKSA-N
XLogP3.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide (CID 89054096) is (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is Cc1ccc(N2CCC[C@H]2C(=O)Nc2nc(C(C)(C)C)cs2)nc1.
What is the InChIKey of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
The InChIKey is QCQRVDZINRUFHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-12-7-8-15(19-10-12)22-9-5-6-13(22)16(23)21-17-20-14(11-24-17)18(2,3)4/h7-8,10-11,13H,5-6,9H2,1-4H3,(H,20,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide?
(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(5-methyl-2-pyridinyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89054096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).