formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C16H20N4O4S — CID 154919272

IUPACformic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccnc(C(=O)N2CCCN(c3nccs3)CC2)c1.O=CO
InChIInChI=1S/C15H18N4O2S.CH2O2/c1-21-12-3-4-16-13(11-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-22-15;2-1-3/h3-5,10-11H,2,6-9H2,1H3;1H,(H,2,3)
InChIKeyRVHJVLZIOSQDPK-UHFFFAOYSA-N
MW364.43 g/mol
LogP1.60
Rot. Bonds3

About formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 154919272) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID154919272
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Nameformic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccnc(C(=O)N2CCCN(c3nccs3)CC2)c1.O=CO
InChIInChI=1S/C15H18N4O2S.CH2O2/c1-21-12-3-4-16-13(11-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-22-15;2-1-3/h3-5,10-11H,2,6-9H2,1H3;1H,(H,2,3)
InChIKeyRVHJVLZIOSQDPK-UHFFFAOYSA-N
XLogP1.60
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 154919272) is formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is COc1ccnc(C(=O)N2CCCN(c3nccs3)CC2)c1.O=CO.
What is the InChIKey of formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RVHJVLZIOSQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S.CH2O2/c1-21-12-3-4-16-13(11-12)14(20)18-6-2-7-19(9-8-18)15-17-5-10-22-15;2-1-3/h3-5,10-11H,2,6-9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 364.43 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4-methoxy-2-pyridinyl)-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 154919272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).