N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide

C12H15N3O2S — CID 60804255

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2CCOCC2)s1
InChIInChI=1S/C12H15N3O2S/c13-5-1-2-10-8-14-12(18-10)15-11(16)9-3-6-17-7-4-9/h8-9H,3-7,13H2,(H,14,15,16)
InChIKeyCOCNTXKMVNCVQK-UHFFFAOYSA-N
MW265.34 g/mol
LogP0.82
Rot. Bonds2

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide (PubChem CID 60804255) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
PubChem CID60804255
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide
SMILESNCC#Cc1cnc(NC(=O)C2CCOCC2)s1
InChIInChI=1S/C12H15N3O2S/c13-5-1-2-10-8-14-12(18-10)15-11(16)9-3-6-17-7-4-9/h8-9H,3-7,13H2,(H,14,15,16)
InChIKeyCOCNTXKMVNCVQK-UHFFFAOYSA-N
XLogP0.82
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 61277085
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 64905803
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 60802655
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-5-methylpyrazine-2-carboxamide
CID 55050505
N-(5-ethynyl-1,3-thiazol-2-yl)cyclopropanecarboxamide
CID 144888956
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 60804084
N-[5-(3-hydroxyprop-1-ynyl)-1,3-thiazol-2-yl]oxane-2-carboxamide
CID 62213558
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]pyrimidine-5-carboxamide
CID 102922451
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 60803559
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]morpholine-4-sulfonamide
CID 60814950
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]oxane-4-sulfonamide
CID 62048099
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]cyclopentanesulfonamide
CID 105361539

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide (CID 60804255) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide is NCC#Cc1cnc(NC(=O)C2CCOCC2)s1.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide?
The InChIKey is COCNTXKMVNCVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-5-1-2-10-8-14-12(18-10)15-11(16)9-3-6-17-7-4-9/h8-9H,3-7,13H2,(H,14,15,16).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide has a molecular weight of 265.34 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]oxane-4-carboxamide is sourced from PubChem (CID 60804255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).