3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

C22H28ClF2N5O4S — CID 18549885

IUPAC3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCCCNC(=O)Nc2snc(OCc3c(F)cc(Cl)cc3F)c2C(=O)O)CC1
InChIInChI=1S/C22H28ClF2N5O4S/c1-29-7-9-30(10-8-29)6-4-2-3-5-26-22(33)27-20-18(21(31)32)19(28-35-20)34-13-15-16(24)11-14(23)12-17(15)25/h11-12H,2-10,13H2,1H3,(H,31,32)(H2,26,27,33)
InChIKeyTUVOYLKKEWCIAR-UHFFFAOYSA-N
MW532.01 g/mol
LogP3.89
Rot. Bonds11

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18549885) has the molecular formula C22H28ClF2N5O4S and a molecular weight of 532.01 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID18549885
Molecular FormulaC22H28ClF2N5O4S
Molecular Weight532.01 g/mol
Exact Mass531.15
IUPAC Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCN1CCN(CCCCCNC(=O)Nc2snc(OCc3c(F)cc(Cl)cc3F)c2C(=O)O)CC1
InChIInChI=1S/C22H28ClF2N5O4S/c1-29-7-9-30(10-8-29)6-4-2-3-5-26-22(33)27-20-18(21(31)32)19(28-35-20)34-13-15-16(24)11-14(23)12-17(15)25/h11-12H,2-10,13H2,1H3,(H,31,32)(H2,26,27,33)
InChIKeyTUVOYLKKEWCIAR-UHFFFAOYSA-N
XLogP3.89
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid (CID 18549885) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is CN1CCN(CCCCCNC(=O)Nc2snc(OCc3c(F)cc(Cl)cc3F)c2C(=O)O)CC1.
What is the InChIKey of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is TUVOYLKKEWCIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O4S/c1-29-7-9-30(10-8-29)6-4-2-3-5-26-22(33)27-20-18(21(31)32)19(28-35-20)34-13-15-16(24)11-14(23)12-17(15)25/h11-12H,2-10,13H2,1H3,(H,31,32)(H2,26,27,33).
What are the key properties of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid?
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 532.01 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).