(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

C18H25N5OS2 — CID 9327407

IUPAC(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(NCc3ccccc3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-3-22-9-11-23(12-10-22)16(24)14(2)25-18-21-20-17(26-18)19-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyJTXHDOLFGTXRCB-AWEZNQCLSA-N
MW391.57 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 9327407) has the molecular formula C18H25N5OS2 and a molecular weight of 391.57 g/mol. Its IUPAC name is (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID9327407
Molecular FormulaC18H25N5OS2
Molecular Weight391.57 g/mol
Exact Mass391.15
IUPAC Name(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnc(NCc3ccccc3)s2)CC1
InChIInChI=1S/C18H25N5OS2/c1-3-22-9-11-23(12-10-22)16(24)14(2)25-18-21-20-17(26-18)19-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyJTXHDOLFGTXRCB-AWEZNQCLSA-N
XLogP2.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(4-ethylpiperazin-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221279
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 7449068
1-(4-ethylpiperazin-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 51190865
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
ethyl 1-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]piperidine-4-carboxylate
CID 46639726
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 9327407) is (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@H](C)Sc2nnc(NCc3ccccc3)s2)CC1.
What is the InChIKey of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is JTXHDOLFGTXRCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N5OS2/c1-3-22-9-11-23(12-10-22)16(24)14(2)25-18-21-20-17(26-18)19-13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 391.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9327407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).