3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

C22H23N7O3S — CID 155286778

IUPAC3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C22H23N7O3S/c1-2-16(30)28-11-4-3-5-15(28)20-26-17(18(19(23)31)29(20)24)13-6-8-14(9-7-13)21(32)27-22-25-10-12-33-22/h2,6-10,12,15H,1,3-5,11,24H2,(H2,23,31)(H,25,27,32)/t15-/m0/s1
InChIKeyVIUSSXGWMVELPU-HNNXBMFYSA-N
MW465.54 g/mol
LogP2.31
Rot. Bonds6

About 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide

3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 155286778) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID155286778
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C22H23N7O3S/c1-2-16(30)28-11-4-3-5-15(28)20-26-17(18(19(23)31)29(20)24)13-6-8-14(9-7-13)21(32)27-22-25-10-12-33-22/h2,6-10,12,15H,1,3-5,11,24H2,(H2,23,31)(H,25,27,32)/t15-/m0/s1
InChIKeyVIUSSXGWMVELPU-HNNXBMFYSA-N
XLogP2.31
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164829060
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
3-Benzoylamino-pyridine-2-carboxylic acid thiazol-2-ylamide
CID 11045566
(S)-N-(7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)thiazole-5-carboxamide
CID 44590158
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74222110
3-amino-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155286690
3-amino-5-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286745
3-amino-5-[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155286835
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazole-4-carboxamide
CID 155286888
3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307166
3-amino-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
CID 155307487
3-Amino-2-[(1-prop-2-enoylpiperidin-4-yl)methyl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307553

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 155286778) is 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3nccs3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is VIUSSXGWMVELPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-2-16(30)28-11-4-3-5-15(28)20-26-17(18(19(23)31)29(20)24)13-6-8-14(9-7-13)21(32)27-22-25-10-12-33-22/h2,6-10,12,15H,1,3-5,11,24H2,(H2,23,31)(H,25,27,32)/t15-/m0/s1.
What are the key properties of 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide?
3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]-5-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155286778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).