4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

C15H23F3N6OS — CID 111913836

IUPAC4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H23F3N6OS/c1-10-12(26-9-22-10)13(25)20-4-5-21-14(19-2)23-11-3-6-24(7-11)8-15(16,17)18/h9,11H,3-8H2,1-2H3,(H,20,25)(H2,19,21,23)
InChIKeyNQPBFCWXJWKOSA-UHFFFAOYSA-N
MW392.45 g/mol
LogP0.98
Rot. Bonds6

About 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 111913836) has the molecular formula C15H23F3N6OS and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID111913836
Molecular FormulaC15H23F3N6OS
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESC/N=C(\NCCNC(=O)c1scnc1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H23F3N6OS/c1-10-12(26-9-22-10)13(25)20-4-5-21-14(19-2)23-11-3-6-24(7-11)8-15(16,17)18/h9,11H,3-8H2,1-2H3,(H,20,25)(H2,19,21,23)
InChIKeyNQPBFCWXJWKOSA-UHFFFAOYSA-N
XLogP0.98
TPSA81.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide (CID 111913836) is 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is C/N=C(\NCCNC(=O)c1scnc1C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is NQPBFCWXJWKOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N6OS/c1-10-12(26-9-22-10)13(25)20-4-5-21-14(19-2)23-11-3-6-24(7-11)8-15(16,17)18/h9,11H,3-8H2,1-2H3,(H,20,25)(H2,19,21,23).
What are the key properties of 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 392.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111913836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).