2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide

C16H18ClF2N3O2S — CID 155491023

IUPAC2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1csc(Nc2cc(F)c(Cl)c(F)c2)n1
InChIInChI=1S/C16H18ClF2N3O2S/c1-9(2)24-5-3-4-20-15(23)13-8-25-16(22-13)21-10-6-11(18)14(17)12(19)7-10/h6-9H,3-5H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyFBKVJFIYKFFWPA-UHFFFAOYSA-N
MW389.86 g/mol
LogP4.36
Rot. Bonds8

About 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide

2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 155491023) has the molecular formula C16H18ClF2N3O2S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID155491023
Molecular FormulaC16H18ClF2N3O2S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)OCCCNC(=O)c1csc(Nc2cc(F)c(Cl)c(F)c2)n1
InChIInChI=1S/C16H18ClF2N3O2S/c1-9(2)24-5-3-4-20-15(23)13-8-25-16(22-13)21-10-6-11(18)14(17)12(19)7-10/h6-9H,3-5H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyFBKVJFIYKFFWPA-UHFFFAOYSA-N
XLogP4.36
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide (CID 155491023) is 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide is CC(C)OCCCNC(=O)c1csc(Nc2cc(F)c(Cl)c(F)c2)n1.
What is the InChIKey of 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FBKVJFIYKFFWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2N3O2S/c1-9(2)24-5-3-4-20-15(23)13-8-25-16(22-13)21-10-6-11(18)14(17)12(19)7-10/h6-9H,3-5H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide?
2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-difluoroanilino)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155491023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).