acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one

C19H26F2N4OS — CID 142935002

IUPACacetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one
SMILESC#C.CN1CCC(Nc2nc(N)c(C(=O)C/C(F)=C\C/C=C\CF)s2)CC1
InChIInChI=1S/C17H24F2N4OS.C2H2/c1-23-9-6-13(7-10-23)21-17-22-16(20)15(25-17)14(24)11-12(19)5-3-2-4-8-18;1-2/h2,4-5,13H,3,6-11,20H2,1H3,(H,21,22);1-2H/b4-2-,12-5+;
InChIKeyCZIYAQSOKRGEJP-USDKZMRISA-N
MW396.51 g/mol
LogP3.82
Rot. Bonds8

About acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one

acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one (PubChem CID 142935002) has the molecular formula C19H26F2N4OS and a molecular weight of 396.51 g/mol. Its IUPAC name is acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one.

Molecular Properties

Compound Nameacetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one
PubChem CID142935002
Molecular FormulaC19H26F2N4OS
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Nameacetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one
SMILESC#C.CN1CCC(Nc2nc(N)c(C(=O)C/C(F)=C\C/C=C\CF)s2)CC1
InChIInChI=1S/C17H24F2N4OS.C2H2/c1-23-9-6-13(7-10-23)21-17-22-16(20)15(25-17)14(24)11-12(19)5-3-2-4-8-18;1-2/h2,4-5,13H,3,6-11,20H2,1H3,(H,21,22);1-2H/b4-2-,12-5+;
InChIKeyCZIYAQSOKRGEJP-USDKZMRISA-N
XLogP3.82
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one?
The IUPAC name of acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one (CID 142935002) is acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one.
What is the SMILES notation for acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one?
The canonical SMILES for acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one is C#C.CN1CCC(Nc2nc(N)c(C(=O)C/C(F)=C\C/C=C\CF)s2)CC1.
What is the InChIKey of acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one?
The InChIKey is CZIYAQSOKRGEJP-USDKZMRISA-N. The full InChI is InChI=1S/C17H24F2N4OS.C2H2/c1-23-9-6-13(7-10-23)21-17-22-16(20)15(25-17)14(24)11-12(19)5-3-2-4-8-18;1-2/h2,4-5,13H,3,6-11,20H2,1H3,(H,21,22);1-2H/b4-2-,12-5+;.
What are the key properties of acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one?
acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one has a molecular weight of 396.51 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3E,6Z)-1-[4-amino-2-[(1-methylpiperidin-4-yl)amino]-1,3-thiazol-5-yl]-3,8-difluoroocta-3,6-dien-1-one is sourced from PubChem (CID 142935002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).