(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate

C29H39F5N2O5S — CID 126612594

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCOCN(C(=O)C[C@@H](C)CC)C(CC(OC)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C
InChIInChI=1S/C29H39F5N2O5S/c1-7-9-10-11-40-15-36(21(37)12-17(5)8-2)19(16(3)4)13-20(39-6)28-35-18(14-42-28)29(38)41-27-25(33)23(31)22(30)24(32)26(27)34/h14,16-17,19-20H,7-13,15H2,1-6H3/t17-,19?,20?/m0/s1
InChIKeyNUMNKMGHVGLVRE-KKXNLOMOSA-N
MW622.70 g/mol
LogP7.59
Rot. Bonds17

About (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate

(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 126612594) has the molecular formula C29H39F5N2O5S and a molecular weight of 622.70 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID126612594
Molecular FormulaC29H39F5N2O5S
Molecular Weight622.70 g/mol
Exact Mass622.25
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCOCN(C(=O)C[C@@H](C)CC)C(CC(OC)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C
InChIInChI=1S/C29H39F5N2O5S/c1-7-9-10-11-40-15-36(21(37)12-17(5)8-2)19(16(3)4)13-20(39-6)28-35-18(14-42-28)29(38)41-27-25(33)23(31)22(30)24(32)26(27)34/h14,16-17,19-20H,7-13,15H2,1-6H3/t17-,19?,20?/m0/s1
InChIKeyNUMNKMGHVGLVRE-KKXNLOMOSA-N
XLogP7.59
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate (CID 126612594) is (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate is CCCCCOCN(C(=O)C[C@@H](C)CC)C(CC(OC)c1nc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cs1)C(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is NUMNKMGHVGLVRE-KKXNLOMOSA-N. The full InChI is InChI=1S/C29H39F5N2O5S/c1-7-9-10-11-40-15-36(21(37)12-17(5)8-2)19(16(3)4)13-20(39-6)28-35-18(14-42-28)29(38)41-27-25(33)23(31)22(30)24(32)26(27)34/h14,16-17,19-20H,7-13,15H2,1-6H3/t17-,19?,20?/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate?
(2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 622.70 g/mol, XLogP of 7.59, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-[1-methoxy-4-methyl-3-[[(3S)-3-methylpentanoyl]-(pentoxymethyl)amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126612594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).