ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate

C22H31N5O4S — CID 3303989

IUPACethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1)C(C)CC
InChIInChI=1S/C22H31N5O4S/c1-6-14(3)19(23-17(28)12-13-18(29)31-7-2)20(30)24-22-26-25-21(32-22)15-8-10-16(11-9-15)27(4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,28)(H,24,26,30)
InChIKeySWZIGUACAMFWOY-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.08
Rot. Bonds11

About ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate

ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 3303989) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID3303989
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Nameethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1)C(C)CC
InChIInChI=1S/C22H31N5O4S/c1-6-14(3)19(23-17(28)12-13-18(29)31-7-2)20(30)24-22-26-25-21(32-22)15-8-10-16(11-9-15)27(4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,28)(H,24,26,30)
InChIKeySWZIGUACAMFWOY-UHFFFAOYSA-N
XLogP3.08
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 4005632
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 42762893
(2R,3S)-2-acetamido-N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7230459
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-(ethylcarbamoylamino)-3-methylpentanamide
CID 42762915
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-ethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 3373022
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
CID 5236860

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 3303989) is ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1)C(C)CC.
What is the InChIKey of ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is SWZIGUACAMFWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-6-14(3)19(23-17(28)12-13-18(29)31-7-2)20(30)24-22-26-25-21(32-22)15-8-10-16(11-9-15)27(4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,23,28)(H,24,26,30).
What are the key properties of ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 461.59 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 3303989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).