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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Related Compounds

N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(3-methoxyphenyl)pyrimidine-2-carboxamide
CID 166416909
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(3-fluoro-2-pyridinyl)propanamide
CID 167941512
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(cyclopropylmethoxy)pyrazine-2-carboxamide
CID 166416639
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methanesulfonamido)benzamide
CID 167910678
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole-4-carboxamide
CID 167875358
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-(trifluoromethyl)pyrazine-2-carboxamide
CID 167947054
1-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-N-phenylbenzene-1,4-dicarboxamide
CID 167956459
2-[2-(3-but-3-ynyldiazirin-3-yl)ethylcarbamoyl]-1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 166430099
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 166416708
1-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methylpyrazole-4-carboxamide
CID 167828326
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,2,2-trifluoroethyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 146152628

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).