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

C18H22ClF2N5O4S — CID 75581672

IUPAC2-[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
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OCC(F)F)nc1Cl
InChIInChI=1S/C18H22ClF2N5O4S/c1-3-9-14(19)25-15(23-9)16(27)24-10-4-5-26(6-11(10)30-7-12(20)21)18-22-8(2)13(31-18)17(28)29/h10-12H,3-7H2,1-2H3,(H,23,25)(H,24,27)(H,28,29)
InChIKeyPYGRAWOBYUUWDR-UHFFFAOYSA-N
MW477.92 g/mol
LogP2.75
Rot. Bonds8

About 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

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 (PubChem CID 75581672) has the molecular formula C18H22ClF2N5O4S and a molecular weight of 477.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID75581672
Molecular FormulaC18H22ClF2N5O4S
Molecular Weight477.92 g/mol
Exact Mass477.10
IUPAC Name2-[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
SMILESCCc1[nH]c(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OCC(F)F)nc1Cl
InChIInChI=1S/C18H22ClF2N5O4S/c1-3-9-14(19)25-15(23-9)16(27)24-10-4-5-26(6-11(10)30-7-12(20)21)18-22-8(2)13(31-18)17(28)29/h10-12H,3-7H2,1-2H3,(H,23,25)(H,24,27)(H,28,29)
InChIKeyPYGRAWOBYUUWDR-UHFFFAOYSA-N
XLogP2.75
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c(C(=O)NC2CCN(c3nc(C)c(C(=O)O)s3)CC2OCC(F)F)nc1Cl.
What is the InChIKey of 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?
The InChIKey is PYGRAWOBYUUWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N5O4S/c1-3-9-14(19)25-15(23-9)16(27)24-10-4-5-26(6-11(10)30-7-12(20)21)18-22-8(2)13(31-18)17(28)29/h10-12H,3-7H2,1-2H3,(H,23,25)(H,24,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 477.92 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75581672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).