N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

C22H21F3N4O5S2 — CID 4006993

IUPACN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESCCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C22H21F3N4O5S2/c1-3-12(2)18(29-36(31,32)15-6-4-5-14(10-15)22(23,24)25)19(30)26-21-28-27-20(35-21)13-7-8-16-17(9-13)34-11-33-16/h4-10,12,18,29H,3,11H2,1-2H3,(H,26,28,30)
InChIKeyQSNHDTJCPGEGPK-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.28
Rot. Bonds8

About N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (PubChem CID 4006993) has the molecular formula C22H21F3N4O5S2 and a molecular weight of 542.56 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
PubChem CID4006993
Molecular FormulaC22H21F3N4O5S2
Molecular Weight542.56 g/mol
Exact Mass542.09
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESCCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C22H21F3N4O5S2/c1-3-12(2)18(29-36(31,32)15-6-4-5-14(10-15)22(23,24)25)19(30)26-21-28-27-20(35-21)13-7-8-16-17(9-13)34-11-33-16/h4-10,12,18,29H,3,11H2,1-2H3,(H,26,28,30)
InChIKeyQSNHDTJCPGEGPK-UHFFFAOYSA-N
XLogP4.28
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531
(2S,3R)-2-acetamido-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7365133
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 4018219
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 4786599
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3472305
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 5243301
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 3971104
N-[(2S,3S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-ethylbenzamide
CID 92517671
N-[1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]heptanamide
CID 4242285
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
2-(6-aminohexanoylamino)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 5001245
(2S,3S)-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(4-ethylphenyl)carbamoylamino]-3-methylpentanamide
CID 92517697

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (CID 4006993) is N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is CCC(C)C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The InChIKey is QSNHDTJCPGEGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5S2/c1-3-12(2)18(29-36(31,32)15-6-4-5-14(10-15)22(23,24)25)19(30)26-21-28-27-20(35-21)13-7-8-16-17(9-13)34-11-33-16/h4-10,12,18,29H,3,11H2,1-2H3,(H,26,28,30).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide has a molecular weight of 542.56 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 4006993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).