(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C18H22N4O3S2 — CID 26010636

IUPAC(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)s1
InChIInChI=1S/C18H22N4O3S2/c1-11(26-18-21-20-17(27-18)19-7-9-25-3)16(24)14-4-5-15-13(10-14)6-8-22(15)12(2)23/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyOYISKGATLUCZDC-NSHDSACASA-N
MW406.53 g/mol
LogP2.87
Rot. Bonds8

About (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 26010636) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID26010636
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCOCCNc1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)s1
InChIInChI=1S/C18H22N4O3S2/c1-11(26-18-21-20-17(27-18)19-7-9-25-3)16(24)14-4-5-15-13(10-14)6-8-22(15)12(2)23/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/t11-/m0/s1
InChIKeyOYISKGATLUCZDC-NSHDSACASA-N
XLogP2.87
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 27349057
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1-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 26010636) is (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is COCCNc1nnc(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)s1.
What is the InChIKey of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is OYISKGATLUCZDC-NSHDSACASA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-11(26-18-21-20-17(27-18)19-7-9-25-3)16(24)14-4-5-15-13(10-14)6-8-22(15)12(2)23/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 406.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 26010636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).