N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid

C17H29N5O5S — CID 154910337

IUPACN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid
SMILESO=C(CCCn1cncn1)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO
InChIInChI=1S/C16H27N5O3S.CH2O2/c22-16(2-1-7-21-13-17-12-18-21)19-14-3-8-20(9-4-14)15-5-10-25(23,24)11-6-15;2-1-3/h12-15H,1-11H2,(H,19,22);1H,(H,2,3)
InChIKeyOSGDTSLMBVLOJP-UHFFFAOYSA-N
MW415.52 g/mol
LogP-0.08
Rot. Bonds6

About N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid (PubChem CID 154910337) has the molecular formula C17H29N5O5S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid
PubChem CID154910337
Molecular FormulaC17H29N5O5S
Molecular Weight415.52 g/mol
Exact Mass415.19
IUPAC NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid
SMILESO=C(CCCn1cncn1)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO
InChIInChI=1S/C16H27N5O3S.CH2O2/c22-16(2-1-7-21-13-17-12-18-21)19-14-3-8-20(9-4-14)15-5-10-25(23,24)11-6-15;2-1-3/h12-15H,1-11H2,(H,19,22);1H,(H,2,3)
InChIKeyOSGDTSLMBVLOJP-UHFFFAOYSA-N
XLogP-0.08
TPSA134.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid (CID 154910337) is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid is O=C(CCCn1cncn1)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid?
The InChIKey is OSGDTSLMBVLOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S.CH2O2/c22-16(2-1-7-21-13-17-12-18-21)19-14-3-8-20(9-4-14)15-5-10-25(23,24)11-6-15;2-1-3/h12-15H,1-11H2,(H,19,22);1H,(H,2,3).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid?
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid has a molecular weight of 415.52 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid is sourced from PubChem (CID 154910337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).