(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one

C23H34N4OS — CID 7236970

IUPAC(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1)CC(C)(C)C
InChIInChI=1S/C23H34N4OS/c1-18(17-23(2,3)4)15-21(28)26-11-8-12-27(14-13-26)22-24-20(25-29-22)16-19-9-6-5-7-10-19/h5-7,9-10,18H,8,11-17H2,1-4H3/t18-/m1/s1
InChIKeyGSDQGBZLGHIXNM-GOSISDBHSA-N
MW414.62 g/mol
LogP4.63
Rot. Bonds6

About (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one

(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one (PubChem CID 7236970) has the molecular formula C23H34N4OS and a molecular weight of 414.62 g/mol. Its IUPAC name is (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
PubChem CID7236970
Molecular FormulaC23H34N4OS
Molecular Weight414.62 g/mol
Exact Mass414.25
IUPAC Name(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one
SMILESC[C@H](CC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1)CC(C)(C)C
InChIInChI=1S/C23H34N4OS/c1-18(17-23(2,3)4)15-21(28)26-11-8-12-27(14-13-26)22-24-20(25-29-22)16-19-9-6-5-7-10-19/h5-7,9-10,18H,8,11-17H2,1-4H3/t18-/m1/s1
InChIKeyGSDQGBZLGHIXNM-GOSISDBHSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.62
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 3889924
3,5,5-trimethyl-1-[4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 3902573
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]propan-1-one
CID 811293
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]propan-1-one
CID 811252
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-ethyl-1,4-diazepane-1-carboxamide
CID 811303
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
CID 4043281
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-2-chloropropan-1-one
CID 4261873
1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4984029
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-cyclopentylmethanone
CID 5162481
4-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,4-diazepane-1-carboxamide
CID 3961274
(3S)-3,5,5-trimethyl-1-[(2S)-2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]hexan-1-one
CID 7439850
[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 3890789

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one?
The IUPAC name of (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one (CID 7236970) is (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one?
The canonical SMILES for (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one is C[C@H](CC(=O)N1CCCN(c2nc(Cc3ccccc3)ns2)CC1)CC(C)(C)C.
What is the InChIKey of (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one?
The InChIKey is GSDQGBZLGHIXNM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N4OS/c1-18(17-23(2,3)4)15-21(28)26-11-8-12-27(14-13-26)22-24-20(25-29-22)16-19-9-6-5-7-10-19/h5-7,9-10,18H,8,11-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one?
(3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one has a molecular weight of 414.62 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3-benzyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 7236970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).