N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide

C13H15N3O2S3 — CID 103415589

IUPACN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N(C)Cc2cc(C#CCN)cs2)s1
InChIInChI=1S/C13H15N3O2S3/c1-10-15-7-13(20-10)21(17,18)16(2)8-12-6-11(9-19-12)4-3-5-14/h6-7,9H,5,8,14H2,1-2H3
InChIKeyRNNWNYYVOAOFHD-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.64
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide (PubChem CID 103415589) has the molecular formula C13H15N3O2S3 and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
PubChem CID103415589
Molecular FormulaC13H15N3O2S3
Molecular Weight341.48 g/mol
Exact Mass341.03
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
SMILESCc1ncc(S(=O)(=O)N(C)Cc2cc(C#CCN)cs2)s1
InChIInChI=1S/C13H15N3O2S3/c1-10-15-7-13(20-10)21(17,18)16(2)8-12-6-11(9-19-12)4-3-5-14/h6-7,9H,5,8,14H2,1-2H3
InChIKeyRNNWNYYVOAOFHD-UHFFFAOYSA-N
XLogP1.64
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.64
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-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide (CID 103415589) is N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide is Cc1ncc(S(=O)(=O)N(C)Cc2cc(C#CCN)cs2)s1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide?
The InChIKey is RNNWNYYVOAOFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S3/c1-10-15-7-13(20-10)21(17,18)16(2)8-12-6-11(9-19-12)4-3-5-14/h6-7,9H,5,8,14H2,1-2H3.
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide?
N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide has a molecular weight of 341.48 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 103415589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).