N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

C26H30N6OS2 — CID 3722679

IUPACN-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4sc(-c5cnccn5)nc4C)C3)CC2)c1
InChIInChI=1S/C26H30N6OS2/c1-17-12-18(2)14-20(13-17)30-25(34)31-9-4-26(5-10-31)6-11-32(16-26)24(33)22-19(3)29-23(35-22)21-15-27-7-8-28-21/h7-8,12-15H,4-6,9-11,16H2,1-3H3,(H,30,34)
InChIKeyJKRRULVTXJLQQG-UHFFFAOYSA-N
MW506.70 g/mol
LogP4.85
Rot. Bonds3

About N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide

N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (PubChem CID 3722679) has the molecular formula C26H30N6OS2 and a molecular weight of 506.70 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
PubChem CID3722679
Molecular FormulaC26H30N6OS2
Molecular Weight506.70 g/mol
Exact Mass506.19
IUPAC NameN-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4sc(-c5cnccn5)nc4C)C3)CC2)c1
InChIInChI=1S/C26H30N6OS2/c1-17-12-18(2)14-20(13-17)30-25(34)31-9-4-26(5-10-31)6-11-32(16-26)24(33)22-19(3)29-23(35-22)21-15-27-7-8-28-21/h7-8,12-15H,4-6,9-11,16H2,1-3H3,(H,30,34)
InChIKeyJKRRULVTXJLQQG-UHFFFAOYSA-N
XLogP4.85
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.70
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide (CID 3722679) is N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC3(CCN(C(=O)c4sc(-c5cnccn5)nc4C)C3)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is JKRRULVTXJLQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS2/c1-17-12-18(2)14-20(13-17)30-25(34)31-9-4-26(5-10-31)6-11-32(16-26)24(33)22-19(3)29-23(35-22)21-15-27-7-8-28-21/h7-8,12-15H,4-6,9-11,16H2,1-3H3,(H,30,34).
What are the key properties of N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide?
N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 506.70 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 3722679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).