4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid

C19H21N5O5S — CID 88867697

IUPAC4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid
SMILESCc1nc(NC(=O)OC(CC(=O)O)C(C)(C)C)sc1-c1nc(-c2cccnc2)no1
InChIInChI=1S/C19H21N5O5S/c1-10-14(16-22-15(24-29-16)11-6-5-7-20-9-11)30-17(21-10)23-18(27)28-12(8-13(25)26)19(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,25,26)(H,21,23,27)
InChIKeyUBFDCUXDGTYCQY-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.00
Rot. Bonds6

About 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid

4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid (PubChem CID 88867697) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid
PubChem CID88867697
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid
SMILESCc1nc(NC(=O)OC(CC(=O)O)C(C)(C)C)sc1-c1nc(-c2cccnc2)no1
InChIInChI=1S/C19H21N5O5S/c1-10-14(16-22-15(24-29-16)11-6-5-7-20-9-11)30-17(21-10)23-18(27)28-12(8-13(25)26)19(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,25,26)(H,21,23,27)
InChIKeyUBFDCUXDGTYCQY-UHFFFAOYSA-N
XLogP4.00
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-3-(morpholin-4-ylmethyl)urea
CID 52919494
N-[4-methyl-5-[3-(5-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 52919360
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 46265245
4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39040541
3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39041216
5-(4-methylphenyl)-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 39041608
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 55530161
tert-butyl N-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamate
CID 67026126
4-fluoro-N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 39042536
N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39042983
1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl 2,2-diphenylacetate
CID 46688129
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 50754591

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid (CID 88867697) is 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid is Cc1nc(NC(=O)OC(CC(=O)O)C(C)(C)C)sc1-c1nc(-c2cccnc2)no1.
What is the InChIKey of 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid?
The InChIKey is UBFDCUXDGTYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-10-14(16-22-15(24-29-16)11-6-5-7-20-9-11)30-17(21-10)23-18(27)28-12(8-13(25)26)19(2,3)4/h5-7,9,12H,8H2,1-4H3,(H,25,26)(H,21,23,27).
What are the key properties of 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid?
4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid has a molecular weight of 431.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[[4-methyl-5-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]carbamoyloxy]pentanoic acid is sourced from PubChem (CID 88867697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).