S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate

C28H24F3N5O4S — CID 176898793

IUPACS-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate
SMILESCc1c(-c2ccc(N(C)C(=O)NSC(=O)c3ccccc3)cc2)nn(C)c1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O4S/c1-17-23(33-36(3)24(17)32-25(37)19-11-15-22(16-12-19)40-28(29,30)31)18-9-13-21(14-10-18)35(2)27(39)34-41-26(38)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,32,37)(H,34,39)
InChIKeyZQUCPWXMTYLGOW-UHFFFAOYSA-N
MW583.59 g/mol
LogP6.18
Rot. Bonds6

About S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate

S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate (PubChem CID 176898793) has the molecular formula C28H24F3N5O4S and a molecular weight of 583.59 g/mol. Its IUPAC name is S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate.

Molecular Properties

Compound NameS-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate
PubChem CID176898793
Molecular FormulaC28H24F3N5O4S
Molecular Weight583.59 g/mol
Exact Mass583.15
IUPAC NameS-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate
SMILESCc1c(-c2ccc(N(C)C(=O)NSC(=O)c3ccccc3)cc2)nn(C)c1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O4S/c1-17-23(33-36(3)24(17)32-25(37)19-11-15-22(16-12-19)40-28(29,30)31)18-9-13-21(14-10-18)35(2)27(39)34-41-26(38)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,32,37)(H,34,39)
InChIKeyZQUCPWXMTYLGOW-UHFFFAOYSA-N
XLogP6.18
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(3-chloro-2-methylidenebut-3-enoyl)amino]phenyl]-1,4-dimethylpyrazol-5-yl]benzamide
CID 170413053
5-benzamido-1-methyl-3-phenylpyrazole-4-carboxylic acid
CID 59608695
N-[2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 75396439
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]benzamide
CID 2810235
3-(difluoromethyl)-N-(1,4-dimethyl-3-phenylpyrazol-5-yl)-1-methylpyrazole-5-carboxamide
CID 134704073
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
N-[1-methyl-5-[4-[(E)-prop-1-enyl]phenyl]-1,2,4-triazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 156901622
N-[5-(4-aminophenyl)-4-cyano-1-methylpyrazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 177250906
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853
4-(3-fluoro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 59672975
N-ethyl-2-(5-phenyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 167242614

Frequently Asked Questions

What is the IUPAC name of S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate?
The IUPAC name of S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate (CID 176898793) is S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate.
What is the SMILES notation for S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate?
The canonical SMILES for S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate is Cc1c(-c2ccc(N(C)C(=O)NSC(=O)c3ccccc3)cc2)nn(C)c1NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate?
The InChIKey is ZQUCPWXMTYLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O4S/c1-17-23(33-36(3)24(17)32-25(37)19-11-15-22(16-12-19)40-28(29,30)31)18-9-13-21(14-10-18)35(2)27(39)34-41-26(38)20-7-5-4-6-8-20/h4-16H,1-3H3,(H,32,37)(H,34,39).
What are the key properties of S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate?
S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate has a molecular weight of 583.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[[4-[1,4-dimethyl-5-[[4-(trifluoromethoxy)benzoyl]amino]pyrazol-3-yl]phenyl]-methylcarbamoyl]amino] benzenecarbothioate is sourced from PubChem (CID 176898793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).