3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

C21H25ClF3N5O4S — CID 10324882

About 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 10324882) has the molecular formula C21H25ClF3N5O4S and a molecular weight of 535.98 g/mol. Its IUPAC name is 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 10324882
• Molecular Formula: C21H25ClF3N5O4S
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: NC(=O)c1c(OCc2c(F)cc(Cl)c(F)c2F)nsc1NC(=O)NCCCCN1CCCC1CO
• InChI: InChI=1S/C21H25ClF3N5O4S/c22-13-8-14(23)12(16(24)17(13)25)10-34-19-15(18(26)32)20(35-29-19)28-21(33)27-5-1-2-6-30-7-3-4-11(30)9-31/h8,11,31H,1-7,9-10H2,(H2,26,32)(H2,27,28,33)
• InChIKey: ZGACOKVBPWMCTI-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 10324882) is 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Cl)c(F)c2F)nsc1NC(=O)NCCCCN1CCCC1CO.

What is the InChIKey of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is ZGACOKVBPWMCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5O4S/c22-13-8-14(23)12(16(24)17(13)25)10-34-19-15(18(26)32)20(35-29-19)28-21(33)27-5-1-2-6-30-7-3-4-11(30)9-31/h8,11,31H,1-7,9-10H2,(H2,26,32)(H2,27,28,33).

What are the key properties of 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 535.98 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,3,6-trifluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 10324882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).