ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate

C22H25N5O3S — CID 92678641

IUPACethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1nnc(N(C)Cc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-3-30-19(28)14-18(17-12-8-5-9-13-17)23-20(29)24-21-25-26-22(31-21)27(2)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3,(H2,23,24,25,29)/t18-/m0/s1
InChIKeyBWFQSJKAYQWYSN-SFHVURJKSA-N
MW439.54 g/mol
LogP3.99
Rot. Bonds9

About ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate (PubChem CID 92678641) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate
PubChem CID92678641
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Nameethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1nnc(N(C)Cc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C22H25N5O3S/c1-3-30-19(28)14-18(17-12-8-5-9-13-17)23-20(29)24-21-25-26-22(31-21)27(2)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3,(H2,23,24,25,29)/t18-/m0/s1
InChIKeyBWFQSJKAYQWYSN-SFHVURJKSA-N
XLogP3.99
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate (CID 92678641) is ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1nnc(N(C)Cc2ccccc2)s1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is BWFQSJKAYQWYSN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-3-30-19(28)14-18(17-12-8-5-9-13-17)23-20(29)24-21-25-26-22(31-21)27(2)15-16-10-6-4-7-11-16/h4-13,18H,3,14-15H2,1-2H3,(H2,23,24,25,29)/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 439.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 92678641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).