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

C22H29N5O4S2 — CID 158400869

IUPACtert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane
SMILESC.CSCC[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25N5O4S2.CH4/c1-21(2,3)30-18(29)14(9-11-31-4)23-19-25-26-20(32-19)24-17(28)13-8-7-12-6-5-10-22-15(12)16(13)27;/h5-8,10,14,27H,9,11H2,1-4H3,(H,23,25)(H,24,26,28);1H4/t14-;/m0./s1
InChIKeyGYBWXPGDOVOJKB-UQKRIMTDSA-N
MW491.64 g/mol
LogP4.56
Rot. Bonds8

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

tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane (PubChem CID 158400869) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane
PubChem CID158400869
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC Nametert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane
SMILESC.CSCC[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25N5O4S2.CH4/c1-21(2,3)30-18(29)14(9-11-31-4)23-19-25-26-20(32-19)24-17(28)13-8-7-12-6-5-10-22-15(12)16(13)27;/h5-8,10,14,27H,9,11H2,1-4H3,(H,23,25)(H,24,26,28);1H4/t14-;/m0./s1
InChIKeyGYBWXPGDOVOJKB-UQKRIMTDSA-N
XLogP4.56
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-methylsulfanylbutanoate;methane?
The IUPAC name of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane (CID 158400869) is tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane?
The canonical SMILES for tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane is C.CSCC[C@H](Nc1nnc(NC(=O)c2ccc3cccnc3c2O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane?
The InChIKey is GYBWXPGDOVOJKB-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H25N5O4S2.CH4/c1-21(2,3)30-18(29)14(9-11-31-4)23-19-25-26-20(32-19)24-17(28)13-8-7-12-6-5-10-22-15(12)16(13)27;/h5-8,10,14,27H,9,11H2,1-4H3,(H,23,25)(H,24,26,28);1H4/t14-;/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-methylsulfanylbutanoate;methane?
tert-butyl (2S)-2-[[5-[(8-hydroxyquinoline-7-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]-4-methylsulfanylbutanoate;methane has a molecular weight of 491.64 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-methylsulfanylbutanoate;methane is sourced from PubChem (CID 158400869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).