N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline

C23H27N5S — CID 40900999

IUPACN,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1
InChIInChI=1S/C23H27N5S/c1-15(2)14-17-6-8-18(9-7-17)16(3)22-26-28-21(24-25-23(28)29-22)19-10-12-20(13-11-19)27(4)5/h6-13,15-16H,14H2,1-5H3/t16-/m0/s1
InChIKeyZIMGOWVHZKRCBD-INIZCTEOSA-N
MW405.57 g/mol
LogP5.27
Rot. Bonds6

About N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline

N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline (PubChem CID 40900999) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
PubChem CID40900999
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC NameN,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
SMILESCC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1
InChIInChI=1S/C23H27N5S/c1-15(2)14-17-6-8-18(9-7-17)16(3)22-26-28-21(24-25-23(28)29-22)19-10-12-20(13-11-19)27(4)5/h6-13,15-16H,14H2,1-5H3/t16-/m0/s1
InChIKeyZIMGOWVHZKRCBD-INIZCTEOSA-N
XLogP5.27
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41130163
3-(2-chlorophenyl)-6-[1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 10763325
N,N-dimethyl-4-[6-[(1S)-1-phenylpropyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline
CID 40964761
7-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-phenyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 51463304
6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 41111237
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42571226
4-[6-[(3,4-dimethylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-N,N-dimethylaniline
CID 35074450
3-(2-methylpropyl)-6-(1-phenylethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 56881068
4-(6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)aniline
CID 82484120
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-6-phenylimidazo[2,1-b][1,3,4]thiadiazole
CID 156597738
3-(4-methoxyphenyl)-6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11841812
4-[3-[4-(dimethylamino)phenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine-3,5-diol
CID 135542015

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline (CID 40900999) is N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline is CC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccc(N(C)C)cc4)nnc3s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
The InChIKey is ZIMGOWVHZKRCBD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5S/c1-15(2)14-17-6-8-18(9-7-17)16(3)22-26-28-21(24-25-23(28)29-22)19-10-12-20(13-11-19)27(4)5/h6-13,15-16H,14H2,1-5H3/t16-/m0/s1.
What are the key properties of N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline?
N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline has a molecular weight of 405.57 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]aniline is sourced from PubChem (CID 40900999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).