2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C20H29N5O4S — CID 70995286

IUPAC2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OC(C)C)[nH]c1C
InChIInChI=1S/C20H29N5O4S/c1-6-13-11(4)21-17(23-13)18(26)24-14-7-8-25(9-15(14)29-10(2)3)20-22-12(5)16(30-20)19(27)28/h10,14-15H,6-9H2,1-5H3,(H,21,23)(H,24,26)(H,27,28)
InChIKeyFNIHAGAAPHROET-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.55
Rot. Bonds7

About 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 70995286) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID70995286
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC Name2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OC(C)C)[nH]c1C
InChIInChI=1S/C20H29N5O4S/c1-6-13-11(4)21-17(23-13)18(26)24-14-7-8-25(9-15(14)29-10(2)3)20-22-12(5)16(30-20)19(27)28/h10,14-15H,6-9H2,1-5H3,(H,21,23)(H,24,26)(H,27,28)
InChIKeyFNIHAGAAPHROET-UHFFFAOYSA-N
XLogP2.55
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558084
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558152
ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 140558028
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoroethoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 75581672
2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 11996130
2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70848011
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59615413
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 86648865
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 86648855
2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 86762075
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
CID 140558097
2-[(3R,4S)-4-[(4-chloro-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 70868830

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 70995286) is 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCc1nc(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OC(C)C)[nH]c1C.
What is the InChIKey of 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FNIHAGAAPHROET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-6-13-11(4)21-17(23-13)18(26)24-14-7-8-25(9-15(14)29-10(2)3)20-22-12(5)16(30-20)19(27)28/h10,14-15H,6-9H2,1-5H3,(H,21,23)(H,24,26)(H,27,28).
What are the key properties of 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 435.55 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70995286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).