2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide

C16H20N6O4S3 — CID 123207577

IUPAC2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
SMILESCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(S(=O)(=O)NC)s1
InChIInChI=1S/C16H20N6O4S3/c1-3-4-12-11-21(29(25,26)13-5-6-14(17)19-9-13)7-8-22(12)16-20-10-15(27-16)28(23,24)18-2/h5-6,9-10,12,18H,7-8,11H2,1-2H3,(H2,17,19)
InChIKeyPJLHMPWFJAEYJQ-UHFFFAOYSA-N
MW456.58 g/mol
LogP-0.07
Rot. Bonds5

About 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide

2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 123207577) has the molecular formula C16H20N6O4S3 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
PubChem CID123207577
Molecular FormulaC16H20N6O4S3
Molecular Weight456.58 g/mol
Exact Mass456.07
IUPAC Name2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
SMILESCC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(S(=O)(=O)NC)s1
InChIInChI=1S/C16H20N6O4S3/c1-3-4-12-11-21(29(25,26)13-5-6-14(17)19-9-13)7-8-22(12)16-20-10-15(27-16)28(23,24)18-2/h5-6,9-10,12,18H,7-8,11H2,1-2H3,(H2,17,19)
InChIKeyPJLHMPWFJAEYJQ-UHFFFAOYSA-N
XLogP-0.07
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide (CID 123207577) is 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide is CC#CC1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ncc(S(=O)(=O)NC)s1.
What is the InChIKey of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is PJLHMPWFJAEYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S3/c1-3-4-12-11-21(29(25,26)13-5-6-14(17)19-9-13)7-8-22(12)16-20-10-15(27-16)28(23,24)18-2/h5-6,9-10,12,18H,7-8,11H2,1-2H3,(H2,17,19).
What are the key properties of 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide?
2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 456.58 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 123207577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).