N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide

C18H18ClN5O2S — CID 158424080

IUPACN-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide
SMILESC=Cc1nc(C(CN)NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]2)sc1CO
InChIInChI=1S/C18H18ClN5O2S/c1-2-12-15(9-25)27-18(24-12)13(7-20)23-17(26)14-8-21-16(22-14)10-3-5-11(19)6-4-10/h2-6,8,13,25H,1,7,9,20H2,(H,21,22)(H,23,26)
InChIKeyHAVKHMYDCXAFDC-UHFFFAOYSA-N
MW403.90 g/mol
LogP2.75
Rot. Bonds7

About N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide

N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide (PubChem CID 158424080) has the molecular formula C18H18ClN5O2S and a molecular weight of 403.90 g/mol. Its IUPAC name is N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide
PubChem CID158424080
Molecular FormulaC18H18ClN5O2S
Molecular Weight403.90 g/mol
Exact Mass403.09
IUPAC NameN-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide
SMILESC=Cc1nc(C(CN)NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]2)sc1CO
InChIInChI=1S/C18H18ClN5O2S/c1-2-12-15(9-25)27-18(24-12)13(7-20)23-17(26)14-8-21-16(22-14)10-3-5-11(19)6-4-10/h2-6,8,13,25H,1,7,9,20H2,(H,21,22)(H,23,26)
InChIKeyHAVKHMYDCXAFDC-UHFFFAOYSA-N
XLogP2.75
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide?
The IUPAC name of N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide (CID 158424080) is N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide is C=Cc1nc(C(CN)NC(=O)c2cnc(-c3ccc(Cl)cc3)[nH]2)sc1CO.
What is the InChIKey of N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide?
The InChIKey is HAVKHMYDCXAFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2S/c1-2-12-15(9-25)27-18(24-12)13(7-20)23-17(26)14-8-21-16(22-14)10-3-5-11(19)6-4-10/h2-6,8,13,25H,1,7,9,20H2,(H,21,22)(H,23,26).
What are the key properties of N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide?
N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide has a molecular weight of 403.90 g/mol, XLogP of 2.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[4-ethenyl-5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-2-(4-chlorophenyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 158424080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).