3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide

C13H14N8OS — CID 166423313

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2nc(-c3nn[nH]n3)cs2)N=N1
InChIInChI=1S/C13H14N8OS/c1-2-3-5-13(18-19-13)6-4-10(22)14-7-11-15-9(8-23-11)12-16-20-21-17-12/h1,8H,3-7H2,(H,14,22)(H,16,17,20,21)
InChIKeyYVYNDLJFVCWVCX-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.30
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide (PubChem CID 166423313) has the molecular formula C13H14N8OS and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide
PubChem CID166423313
Molecular FormulaC13H14N8OS
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2nc(-c3nn[nH]n3)cs2)N=N1
InChIInChI=1S/C13H14N8OS/c1-2-3-5-13(18-19-13)6-4-10(22)14-7-11-15-9(8-23-11)12-16-20-21-17-12/h1,8H,3-7H2,(H,14,22)(H,16,17,20,21)
InChIKeyYVYNDLJFVCWVCX-UHFFFAOYSA-N
XLogP1.30
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]propanamide
CID 167894612
N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 154789937
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-6,7-dihydrothieno[3,2-c]pyran-4-yl)methyl]propanamide
CID 167903682
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166418818

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide (CID 166423313) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2nc(-c3nn[nH]n3)cs2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide?
The InChIKey is YVYNDLJFVCWVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8OS/c1-2-3-5-13(18-19-13)6-4-10(22)14-7-11-15-9(8-23-11)12-16-20-21-17-12/h1,8H,3-7H2,(H,14,22)(H,16,17,20,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide has a molecular weight of 330.38 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl]propanamide is sourced from PubChem (CID 166423313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).