N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C19H24N6OS — CID 177377639

IUPACN-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N(C)C)nc3)CC2)s1
InChIInChI=1S/C19H24N6OS/c1-14(26)23-19-22-12-17(27-19)13-25-8-6-15(7-9-25)4-5-16-10-20-18(21-11-16)24(2)3/h10-12,15H,6-9,13H2,1-3H3,(H,22,23,26)
InChIKeyNWGNKQREQAFWEV-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.22
Rot. Bonds4

About N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377639) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377639
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC NameN-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N(C)C)nc3)CC2)s1
InChIInChI=1S/C19H24N6OS/c1-14(26)23-19-22-12-17(27-19)13-25-8-6-15(7-9-25)4-5-16-10-20-18(21-11-16)24(2)3/h10-12,15H,6-9,13H2,1-3H3,(H,22,23,26)
InChIKeyNWGNKQREQAFWEV-UHFFFAOYSA-N
XLogP2.22
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377639) is N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N(C)C)nc3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is NWGNKQREQAFWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-14(26)23-19-22-12-17(27-19)13-25-8-6-15(7-9-25)4-5-16-10-20-18(21-11-16)24(2)3/h10-12,15H,6-9,13H2,1-3H3,(H,22,23,26).
What are the key properties of N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 384.51 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).