4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride

C13H19FN4O3S2 — CID 167765992

IUPAC4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride
SMILESCc1cnc(C(NC(=O)N2CCN(S(=O)(=O)F)CC2)C2CC2)s1
InChIInChI=1S/C13H19FN4O3S2/c1-9-8-15-12(22-9)11(10-2-3-10)16-13(19)17-4-6-18(7-5-17)23(14,20)21/h8,10-11H,2-7H2,1H3,(H,16,19)
InChIKeyIIMWKPCSFPHITF-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.44
Rot. Bonds4

About 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride

4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride (PubChem CID 167765992) has the molecular formula C13H19FN4O3S2 and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride
PubChem CID167765992
Molecular FormulaC13H19FN4O3S2
Molecular Weight362.45 g/mol
Exact Mass362.09
IUPAC Name4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride
SMILESCc1cnc(C(NC(=O)N2CCN(S(=O)(=O)F)CC2)C2CC2)s1
InChIInChI=1S/C13H19FN4O3S2/c1-9-8-15-12(22-9)11(10-2-3-10)16-13(19)17-4-6-18(7-5-17)23(14,20)21/h8,10-11H,2-7H2,1H3,(H,16,19)
InChIKeyIIMWKPCSFPHITF-UHFFFAOYSA-N
XLogP1.44
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride?
The IUPAC name of 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride (CID 167765992) is 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride.
What is the SMILES notation for 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride?
The canonical SMILES for 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride is Cc1cnc(C(NC(=O)N2CCN(S(=O)(=O)F)CC2)C2CC2)s1.
What is the InChIKey of 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride?
The InChIKey is IIMWKPCSFPHITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O3S2/c1-9-8-15-12(22-9)11(10-2-3-10)16-13(19)17-4-6-18(7-5-17)23(14,20)21/h8,10-11H,2-7H2,1H3,(H,16,19).
What are the key properties of 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride?
4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride has a molecular weight of 362.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl-(5-methyl-1,3-thiazol-2-yl)methyl]carbamoyl]piperazine-1-sulfonyl fluoride is sourced from PubChem (CID 167765992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).