N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide

C16H24N4OS — CID 84591656

IUPACN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCc2cnc(CC(C)C)s2)CC1
InChIInChI=1S/C16H24N4OS/c1-4-5-19-6-8-20(9-7-19)16(21)18-12-14-11-17-15(22-14)10-13(2)3/h1,11,13H,5-10,12H2,2-3H3,(H,18,21)
InChIKeyRNSXFSFESDQWHI-UHFFFAOYSA-N
MW320.46 g/mol
LogP1.80
Rot. Bonds5

About N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide

N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 84591656) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
PubChem CID84591656
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC NameN-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCc2cnc(CC(C)C)s2)CC1
InChIInChI=1S/C16H24N4OS/c1-4-5-19-6-8-20(9-7-19)16(21)18-12-14-11-17-15(22-14)10-13(2)3/h1,11,13H,5-10,12H2,2-3H3,(H,18,21)
InChIKeyRNSXFSFESDQWHI-UHFFFAOYSA-N
XLogP1.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The IUPAC name of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide (CID 84591656) is N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The canonical SMILES for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide is C#CCN1CCN(C(=O)NCc2cnc(CC(C)C)s2)CC1.
What is the InChIKey of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The InChIKey is RNSXFSFESDQWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-4-5-19-6-8-20(9-7-19)16(21)18-12-14-11-17-15(22-14)10-13(2)3/h1,11,13H,5-10,12H2,2-3H3,(H,18,21).
What are the key properties of N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide?
N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-4-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 84591656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).