acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane

C22H30ClN5O2 — CID 142918997

IUPACacetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
SMILESC#C.C/C=C\c1nc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)oc1C.CC
InChIInChI=1S/C18H22ClN5O2.C2H6.C2H2/c1-4-6-15-13(3)26-17(21-15)22-18(25)24-10-9-23(11-12(24)2)16-14(19)7-5-8-20-16;2*1-2/h4-8,12H,9-11H2,1-3H3,(H,21,22,25);1-2H3;1-2H/b6-4-;;
InChIKeyHPMCQAVGEQMZND-XFUGJFOESA-N
MW431.97 g/mol
LogP5.08
Rot. Bonds3

About acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane

acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane (PubChem CID 142918997) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane.

Molecular Properties

Compound Nameacetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
PubChem CID142918997
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Nameacetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
SMILESC#C.C/C=C\c1nc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)oc1C.CC
InChIInChI=1S/C18H22ClN5O2.C2H6.C2H2/c1-4-6-15-13(3)26-17(21-15)22-18(25)24-10-9-23(11-12(24)2)16-14(19)7-5-8-20-16;2*1-2/h4-8,12H,9-11H2,1-3H3,(H,21,22,25);1-2H3;1-2H/b6-4-;;
InChIKeyHPMCQAVGEQMZND-XFUGJFOESA-N
XLogP5.08
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane?
The IUPAC name of acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane (CID 142918997) is acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane.
What is the SMILES notation for acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane?
The canonical SMILES for acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane is C#C.C/C=C\c1nc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)oc1C.CC.
What is the InChIKey of acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane?
The InChIKey is HPMCQAVGEQMZND-XFUGJFOESA-N. The full InChI is InChI=1S/C18H22ClN5O2.C2H6.C2H2/c1-4-6-15-13(3)26-17(21-15)22-18(25)24-10-9-23(11-12(24)2)16-14(19)7-5-8-20-16;2*1-2/h4-8,12H,9-11H2,1-3H3,(H,21,22,25);1-2H3;1-2H/b6-4-;;.
What are the key properties of acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane?
acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane has a molecular weight of 431.97 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane is sourced from PubChem (CID 142918997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).