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

C23H27ClN6O3S — CID 86762075

IUPAC2-[(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
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NCc2ccccc2)nc1Cl
InChIInChI=1S/C23H27ClN6O3S/c1-3-15-19(24)29-20(27-15)21(31)28-16-9-10-30(23-26-13(2)18(34-23)22(32)33)12-17(16)25-11-14-7-5-4-6-8-14/h4-8,16-17,25H,3,9-12H2,1-2H3,(H,27,29)(H,28,31)(H,32,33)/t16-,17+/m0/s1
InChIKeyVORXPXWAOBBRHI-DLBZAZTESA-N
MW503.03 g/mol
LogP3.26
Rot. Bonds8

About 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

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 (PubChem CID 86762075) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID86762075
Molecular FormulaC23H27ClN6O3S
Molecular Weight503.03 g/mol
Exact Mass502.16
IUPAC Name2-[(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
SMILESCCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NCc2ccccc2)nc1Cl
InChIInChI=1S/C23H27ClN6O3S/c1-3-15-19(24)29-20(27-15)21(31)28-16-9-10-30(23-26-13(2)18(34-23)22(32)33)12-17(16)25-11-14-7-5-4-6-8-14/h4-8,16-17,25H,3,9-12H2,1-2H3,(H,27,29)(H,28,31)(H,32,33)/t16-,17+/m0/s1
InChIKeyVORXPXWAOBBRHI-DLBZAZTESA-N
XLogP3.26
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1[nH]c(C(=O)N[C@H]2CCN(c3nc(C)c(C(=O)O)s3)C[C@H]2NCc2ccccc2)nc1Cl.
What is the InChIKey of 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?
The InChIKey is VORXPXWAOBBRHI-DLBZAZTESA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-3-15-19(24)29-20(27-15)21(31)28-16-9-10-30(23-26-13(2)18(34-23)22(32)33)12-17(16)25-11-14-7-5-4-6-8-14/h4-8,16-17,25H,3,9-12H2,1-2H3,(H,27,29)(H,28,31)(H,32,33)/t16-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 503.03 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86762075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).