2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C21H25F2N3O4S2 — CID 88892682

IUPAC2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCCOc2ccc(F)c(F)c2)C2CCCCC2)s1
InChIInChI=1S/C21H25F2N3O4S2/c22-16-8-7-15(11-17(16)23)30-10-4-9-26(14-5-2-1-3-6-14)21(29)25-20-24-12-19(32-20)31-13-18(27)28/h7-8,11-12,14H,1-6,9-10,13H2,(H,27,28)(H,24,25,29)
InChIKeyXAVGGLHLMSETOF-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.23
Rot. Bonds10

About 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 88892682) has the molecular formula C21H25F2N3O4S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID88892682
Molecular FormulaC21H25F2N3O4S2
Molecular Weight485.58 g/mol
Exact Mass485.13
IUPAC Name2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CCCOc2ccc(F)c(F)c2)C2CCCCC2)s1
InChIInChI=1S/C21H25F2N3O4S2/c22-16-8-7-15(11-17(16)23)30-10-4-9-26(14-5-2-1-3-6-14)21(29)25-20-24-12-19(32-20)31-13-18(27)28/h7-8,11-12,14H,1-6,9-10,13H2,(H,27,28)(H,24,25,29)
InChIKeyXAVGGLHLMSETOF-UHFFFAOYSA-N
XLogP5.23
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 88892682) is 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CCCOc2ccc(F)c(F)c2)C2CCCCC2)s1.
What is the InChIKey of 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is XAVGGLHLMSETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S2/c22-16-8-7-15(11-17(16)23)30-10-4-9-26(14-5-2-1-3-6-14)21(29)25-20-24-12-19(32-20)31-13-18(27)28/h7-8,11-12,14H,1-6,9-10,13H2,(H,27,28)(H,24,25,29).
What are the key properties of 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 485.58 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 88892682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).