acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

C26H30N6O3S — CID 144510068

IUPACacetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)O.CCc1cnc(NC(=O)c2ccc(-c3nc(C4CCCCC4)n4ccnc(N)c34)cc2)s1
InChIInChI=1S/C24H26N6OS.C2H4O2/c1-2-18-14-27-24(32-18)29-23(31)17-10-8-15(9-11-17)19-20-21(25)26-12-13-30(20)22(28-19)16-6-4-3-5-7-16;1-2(3)4/h8-14,16H,2-7H2,1H3,(H2,25,26)(H,27,29,31);1H3,(H,3,4)
InChIKeyVCMBGWNBZWHZJJ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.39
Rot. Bonds5

About acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide

acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (PubChem CID 144510068) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Nameacetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
PubChem CID144510068
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Nameacetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide
SMILESCC(=O)O.CCc1cnc(NC(=O)c2ccc(-c3nc(C4CCCCC4)n4ccnc(N)c34)cc2)s1
InChIInChI=1S/C24H26N6OS.C2H4O2/c1-2-18-14-27-24(32-18)29-23(31)17-10-8-15(9-11-17)19-20-21(25)26-12-13-30(20)22(28-19)16-6-4-3-5-7-16;1-2(3)4/h8-14,16H,2-7H2,1H3,(H2,25,26)(H,27,29,31);1H3,(H,3,4)
InChIKeyVCMBGWNBZWHZJJ-UHFFFAOYSA-N
XLogP5.39
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide (CID 144510068) is acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is CC(=O)O.CCc1cnc(NC(=O)c2ccc(-c3nc(C4CCCCC4)n4ccnc(N)c34)cc2)s1.
What is the InChIKey of acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is VCMBGWNBZWHZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS.C2H4O2/c1-2-18-14-27-24(32-18)29-23(31)17-10-8-15(9-11-17)19-20-21(25)26-12-13-30(20)22(28-19)16-6-4-3-5-7-16;1-2(3)4/h8-14,16H,2-7H2,1H3,(H2,25,26)(H,27,29,31);1H3,(H,3,4).
What are the key properties of acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide?
acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 506.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(8-amino-3-cyclohexylimidazo[1,5-a]pyrazin-1-yl)-N-(5-ethyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 144510068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).