N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H16F3N7O2S — CID 174081817

IUPACN-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCCNc1nc(C(N)=NO)cs1
InChIInChI=1S/C13H16F3N7O2S/c1-7-4-9(13(14,15)16)21-23(7)5-10(24)18-2-3-19-12-20-8(6-26-12)11(17)22-25/h4,6,25H,2-3,5H2,1H3,(H2,17,22)(H,18,24)(H,19,20)
InChIKeyZRQDPQWWWPNFHH-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.99
Rot. Bonds7

About N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 174081817) has the molecular formula C13H16F3N7O2S and a molecular weight of 391.38 g/mol. Its IUPAC name is N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID174081817
Molecular FormulaC13H16F3N7O2S
Molecular Weight391.38 g/mol
Exact Mass391.10
IUPAC NameN-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NCCNc1nc(C(N)=NO)cs1
InChIInChI=1S/C13H16F3N7O2S/c1-7-4-9(13(14,15)16)21-23(7)5-10(24)18-2-3-19-12-20-8(6-26-12)11(17)22-25/h4,6,25H,2-3,5H2,1H3,(H2,17,22)(H,18,24)(H,19,20)
InChIKeyZRQDPQWWWPNFHH-UHFFFAOYSA-N
XLogP0.99
TPSA130.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 174081817) is N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1cc(C(F)(F)F)nn1CC(=O)NCCNc1nc(C(N)=NO)cs1.
What is the InChIKey of N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is ZRQDPQWWWPNFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7O2S/c1-7-4-9(13(14,15)16)21-23(7)5-10(24)18-2-3-19-12-20-8(6-26-12)11(17)22-25/h4,6,25H,2-3,5H2,1H3,(H2,17,22)(H,18,24)(H,19,20).
What are the key properties of N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 391.38 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(N'-hydroxycarbamimidoyl)-1,3-thiazol-2-yl]amino]ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 174081817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).