(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

C20H28N4O2S — CID 154694926

IUPAC(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)OC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2Cc2ccncc2)n1
InChIInChI=1S/C20H28N4O2S/c1-14(2)26-20(3,4)17-13-27-19(22-17)23-18(25)16-6-5-11-24(16)12-15-7-9-21-10-8-15/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1
InChIKeyPYUGYECHLZSGHK-INIZCTEOSA-N
MW388.54 g/mol
LogP3.80
Rot. Bonds7

About (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 154694926) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID154694926
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
SMILESCC(C)OC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2Cc2ccncc2)n1
InChIInChI=1S/C20H28N4O2S/c1-14(2)26-20(3,4)17-13-27-19(22-17)23-18(25)16-6-5-11-24(16)12-15-7-9-21-10-8-15/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1
InChIKeyPYUGYECHLZSGHK-INIZCTEOSA-N
XLogP3.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxo-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 164769529
N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(2-pyridin-4-ylethyl)imidazole-2-carboxamide
CID 167450278
(2R)-N-[3-(methoxymethyl)phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 95308116
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-[(1S)-1-pyridin-4-ylethyl]pyrrole-2-carboxamide
CID 164769687
pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91160964
(2R)-N-[3-[methyl(propan-2-yl)amino]phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 97314791
N-[3-[methyl(propan-2-yl)amino]phenyl]-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 75463110
(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 88530997
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
N-(2-hydroxy-5-methylphenyl)-1-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 56782588
1-[(4-methoxyphenyl)methyl]-N-pyridin-4-ylazetidine-2-carboxamide
CID 139020635

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide (CID 154694926) is (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is CC(C)OC(C)(C)c1csc(NC(=O)[C@@H]2CCCN2Cc2ccncc2)n1.
What is the InChIKey of (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is PYUGYECHLZSGHK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-14(2)26-20(3,4)17-13-27-19(22-17)23-18(25)16-6-5-11-24(16)12-15-7-9-21-10-8-15/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 388.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2-propan-2-yloxypropan-2-yl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 154694926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).