[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone

C17H23N7OS — CID 131680182

IUPAC[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone
SMILESCc1snnc1C(=O)N1CCc2ncnc(N3CCN(C)CC3)c2CC1
InChIInChI=1S/C17H23N7OS/c1-12-15(20-21-26-12)17(25)24-5-3-13-14(4-6-24)18-11-19-16(13)23-9-7-22(2)8-10-23/h11H,3-10H2,1-2H3
InChIKeyZJWFRKGWGVXIAB-UHFFFAOYSA-N
MW373.49 g/mol
LogP0.63
Rot. Bonds2

About [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone

[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone (PubChem CID 131680182) has the molecular formula C17H23N7OS and a molecular weight of 373.49 g/mol. Its IUPAC name is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone
PubChem CID131680182
Molecular FormulaC17H23N7OS
Molecular Weight373.49 g/mol
Exact Mass373.17
IUPAC Name[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone
SMILESCc1snnc1C(=O)N1CCc2ncnc(N3CCN(C)CC3)c2CC1
InChIInChI=1S/C17H23N7OS/c1-12-15(20-21-26-12)17(25)24-5-3-13-14(4-6-24)18-11-19-16(13)23-9-7-22(2)8-10-23/h11H,3-10H2,1-2H3
InChIKeyZJWFRKGWGVXIAB-UHFFFAOYSA-N
XLogP0.63
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone?
The IUPAC name of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone (CID 131680182) is [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone.
What is the SMILES notation for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone?
The canonical SMILES for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone is Cc1snnc1C(=O)N1CCc2ncnc(N3CCN(C)CC3)c2CC1.
What is the InChIKey of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone?
The InChIKey is ZJWFRKGWGVXIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7OS/c1-12-15(20-21-26-12)17(25)24-5-3-13-14(4-6-24)18-11-19-16(13)23-9-7-22(2)8-10-23/h11H,3-10H2,1-2H3.
What are the key properties of [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone?
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone has a molecular weight of 373.49 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(5-methylthiadiazol-4-yl)methanone is sourced from PubChem (CID 131680182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).