2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

C13H17N5O3S2 — CID 154464204

IUPAC2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(-c2nc(C(N)=O)cs2)c1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H17N5O3S2/c1-17-13(18-3-2-5-23(20,21)6-4-18)9(7-15-17)12-16-10(8-22-12)11(14)19/h7-8H,2-6H2,1H3,(H2,14,19)
InChIKeyBLIQKFDTMNOYRO-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.27
Rot. Bonds3

About 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide

2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 154464204) has the molecular formula C13H17N5O3S2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID154464204
Molecular FormulaC13H17N5O3S2
Molecular Weight355.45 g/mol
Exact Mass355.08
IUPAC Name2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(-c2nc(C(N)=O)cs2)c1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C13H17N5O3S2/c1-17-13(18-3-2-5-23(20,21)6-4-18)9(7-15-17)12-16-10(8-22-12)11(14)19/h7-8H,2-6H2,1H3,(H2,14,19)
InChIKeyBLIQKFDTMNOYRO-UHFFFAOYSA-N
XLogP0.27
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 154464204) is 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(-c2nc(C(N)=O)cs2)c1N1CCCS(=O)(=O)CC1.
What is the InChIKey of 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is BLIQKFDTMNOYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3S2/c1-17-13(18-3-2-5-23(20,21)6-4-18)9(7-15-17)12-16-10(8-22-12)11(14)19/h7-8H,2-6H2,1H3,(H2,14,19).
What are the key properties of 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 355.45 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-dioxo-1,4-thiazepan-4-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154464204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).