tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate

C22H29N5O5S — CID 70162283

IUPACtert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate
SMILESCC(C)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O
InChIInChI=1S/C22H27N5O4S.H2O/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28;/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29);1H2/t15-;/m0./s1
InChIKeyOXLRDCBRWNIUHW-RSAXXLAASA-N
MW475.57 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate

tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate (PubChem CID 70162283) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate
PubChem CID70162283
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate
SMILESCC(C)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O
InChIInChI=1S/C22H27N5O4S.H2O/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28;/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29);1H2/t15-;/m0./s1
InChIKeyOXLRDCBRWNIUHW-RSAXXLAASA-N
XLogP3.39
TPSA157.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate?
The IUPAC name of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate (CID 70162283) is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate is CC(C)C[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate?
The InChIKey is OXLRDCBRWNIUHW-RSAXXLAASA-N. The full InChI is InChI=1S/C22H27N5O4S.H2O/c1-12(2)11-15(19(30)31-22(3,4)5)24-20-26-27-21(32-20)25-18(29)14-9-8-13-7-6-10-23-16(13)17(14)28;/h6-10,12,15,28H,11H2,1-5H3,(H,24,26)(H,25,27,29);1H2/t15-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate?
tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate has a molecular weight of 475.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylpentanoate;hydrate is sourced from PubChem (CID 70162283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).