N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide

C12H15N5O2S2 — CID 62065170

IUPACN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ncc(C#CCN)s2)nc1C
InChIInChI=1S/C12H15N5O2S2/c1-3-17-8-11(15-9(17)2)21(18,19)16-12-14-7-10(20-12)5-4-6-13/h7-8H,3,6,13H2,1-2H3,(H,14,16)
InChIKeyZHSNOTTUQQDJCV-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.78
Rot. Bonds4

About N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide

N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide (PubChem CID 62065170) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
PubChem CID62065170
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC NameN-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ncc(C#CCN)s2)nc1C
InChIInChI=1S/C12H15N5O2S2/c1-3-17-8-11(15-9(17)2)21(18,19)16-12-14-7-10(20-12)5-4-6-13/h7-8H,3,6,13H2,1-2H3,(H,14,16)
InChIKeyZHSNOTTUQQDJCV-UHFFFAOYSA-N
XLogP0.78
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The IUPAC name of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide (CID 62065170) is N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ncc(C#CCN)s2)nc1C.
What is the InChIKey of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide?
The InChIKey is ZHSNOTTUQQDJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-3-17-8-11(15-9(17)2)21(18,19)16-12-14-7-10(20-12)5-4-6-13/h7-8H,3,6,13H2,1-2H3,(H,14,16).
What are the key properties of N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide?
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide has a molecular weight of 325.42 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-1-ethyl-2-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62065170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).