methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C22H26N6O4S2 — CID 4678083

IUPACmethyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)c3sc(C)nc3C)CC2)n1
InChIInChI=1S/C22H26N6O4S2/c1-12-18(34-13(2)25-12)21(30)28-6-4-14(5-7-28)20-27-17(10-33-20)19(29)26-16(22(31)32-3)8-15-9-23-11-24-15/h9-11,14,16H,4-8H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyCSWQKYWZJQRVBG-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 4678083) has the molecular formula C22H26N6O4S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID4678083
Molecular FormulaC22H26N6O4S2
Molecular Weight502.62 g/mol
Exact Mass502.15
IUPAC Namemethyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)c3sc(C)nc3C)CC2)n1
InChIInChI=1S/C22H26N6O4S2/c1-12-18(34-13(2)25-12)21(30)28-6-4-14(5-7-28)20-27-17(10-33-20)19(29)26-16(22(31)32-3)8-15-9-23-11-24-15/h9-11,14,16H,4-8H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyCSWQKYWZJQRVBG-UHFFFAOYSA-N
XLogP2.47
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate with MolForge

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Related Compounds

methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3338980
methyl 2-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3845769
methyl (2S)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863391
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766
N-(5-carbamoyl-1H-imidazol-4-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23770172
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 4656708
N-(5-chloro-1,3-thiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23825748
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 23823734
N-(4,5-dicyano-1H-imidazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3298570
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 23733281
N-(1,3-benzothiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3751573
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 4678083) is methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)C(Cc1cnc[nH]1)NC(=O)c1csc(C2CCN(C(=O)c3sc(C)nc3C)CC2)n1.
What is the InChIKey of methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CSWQKYWZJQRVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S2/c1-12-18(34-13(2)25-12)21(30)28-6-4-14(5-7-28)20-27-17(10-33-20)19(29)26-16(22(31)32-3)8-15-9-23-11-24-15/h9-11,14,16H,4-8H2,1-3H3,(H,23,24)(H,26,29).
What are the key properties of methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 502.62 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 4678083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).