N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C20H23FN6O2S2 — CID 6495183

IUPACN-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN6O2S2/c1-5-27-17(12(3)22-18(29)14-8-6-7-9-15(14)21)25-26-20(27)30-10-16(28)24-19-23-11(2)13(4)31-19/h6-9,12H,5,10H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyRWCPEUOHMCZJAB-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.73
Rot. Bonds8

About N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 6495183) has the molecular formula C20H23FN6O2S2 and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID6495183
Molecular FormulaC20H23FN6O2S2
Molecular Weight462.58 g/mol
Exact Mass462.13
IUPAC NameN-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1C(C)NC(=O)c1ccccc1F
InChIInChI=1S/C20H23FN6O2S2/c1-5-27-17(12(3)22-18(29)14-8-6-7-9-15(14)21)25-26-20(27)30-10-16(28)24-19-23-11(2)13(4)31-19/h6-9,12H,5,10H2,1-4H3,(H,22,29)(H,23,24,28)
InChIKeyRWCPEUOHMCZJAB-UHFFFAOYSA-N
XLogP3.73
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 6495183) is N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1C(C)NC(=O)c1ccccc1F.
What is the InChIKey of N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is RWCPEUOHMCZJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S2/c1-5-27-17(12(3)22-18(29)14-8-6-7-9-15(14)21)25-26-20(27)30-10-16(28)24-19-23-11(2)13(4)31-19/h6-9,12H,5,10H2,1-4H3,(H,22,29)(H,23,24,28).
What are the key properties of N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 462.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 6495183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).