2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide

C18H24N6O2S — CID 137338508

IUPAC2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nccs1)N1CCCN(C(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C18H24N6O2S/c1-3-15(16(25)22-18-19-5-10-27-18)23-6-4-7-24(9-8-23)17(26)14-12-20-13(2)11-21-14/h5,10-12,15H,3-4,6-9H2,1-2H3,(H,19,22,25)
InChIKeyPZFQIMBKZXHTLQ-UHFFFAOYSA-N
MW388.50 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide

2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 137338508) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID137338508
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC Name2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nccs1)N1CCCN(C(=O)c2cnc(C)cn2)CC1
InChIInChI=1S/C18H24N6O2S/c1-3-15(16(25)22-18-19-5-10-27-18)23-6-4-7-24(9-8-23)17(26)14-12-20-13(2)11-21-14/h5,10-12,15H,3-4,6-9H2,1-2H3,(H,19,22,25)
InChIKeyPZFQIMBKZXHTLQ-UHFFFAOYSA-N
XLogP1.81
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 137338508) is 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide is CCC(C(=O)Nc1nccs1)N1CCCN(C(=O)c2cnc(C)cn2)CC1.
What is the InChIKey of 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is PZFQIMBKZXHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-3-15(16(25)22-18-19-5-10-27-18)23-6-4-7-24(9-8-23)17(26)14-12-20-13(2)11-21-14/h5,10-12,15H,3-4,6-9H2,1-2H3,(H,19,22,25).
What are the key properties of 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide?
2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 388.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methylpyrazine-2-carbonyl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 137338508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).