N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide

C14H18N4O2S — CID 166416559

IUPACN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(C(C)OC)s2)N=N1
InChIInChI=1S/C14H18N4O2S/c1-4-5-6-14(17-18-14)7-8-15-12(19)11-9-16-13(21-11)10(2)20-3/h1,9-10H,5-8H2,2-3H3,(H,15,19)
InChIKeyQKIUALYDGKTAGY-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.55
Rot. Bonds8

About N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide (PubChem CID 166416559) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
PubChem CID166416559
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC NameN-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide
SMILESC#CCCC1(CCNC(=O)c2cnc(C(C)OC)s2)N=N1
InChIInChI=1S/C14H18N4O2S/c1-4-5-6-14(17-18-14)7-8-15-12(19)11-9-16-13(21-11)10(2)20-3/h1,9-10H,5-8H2,2-3H3,(H,15,19)
InChIKeyQKIUALYDGKTAGY-UHFFFAOYSA-N
XLogP2.55
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide (CID 166416559) is N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide is C#CCCC1(CCNC(=O)c2cnc(C(C)OC)s2)N=N1.
What is the InChIKey of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is QKIUALYDGKTAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-5-6-14(17-18-14)7-8-15-12(19)11-9-16-13(21-11)10(2)20-3/h1,9-10H,5-8H2,2-3H3,(H,15,19).
What are the key properties of N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide?
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 306.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1-methoxyethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166416559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).