(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide

C18H21N7O2S — CID 44820654

IUPAC(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIInChI=1S/C18H21N7O2S/c1-11(19)16(27)21-13-4-2-3-12(9-13)17-23-25-15(26)10-14(22-18(25)28-17)24-7-5-20-6-8-24/h2-4,9-11,20H,5-8,19H2,1H3,(H,21,27)/t11-/m0/s1
InChIKeyDIMWJXUQWLWBOJ-NSHDSACASA-N
MW399.48 g/mol
LogP0.51
Rot. Bonds4

About (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide

(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide (PubChem CID 44820654) has the molecular formula C18H21N7O2S and a molecular weight of 399.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide
PubChem CID44820654
Molecular FormulaC18H21N7O2S
Molecular Weight399.48 g/mol
Exact Mass399.15
IUPAC Name(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide
SMILESC[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1
InChIInChI=1S/C18H21N7O2S/c1-11(19)16(27)21-13-4-2-3-12(9-13)17-23-25-15(26)10-14(22-18(25)28-17)24-7-5-20-6-8-24/h2-4,9-11,20H,5-8,19H2,1H3,(H,21,27)/t11-/m0/s1
InChIKeyDIMWJXUQWLWBOJ-NSHDSACASA-N
XLogP0.51
TPSA117.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide (CID 44820654) is (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide is C[C@H](N)C(=O)Nc1cccc(-c2nn3c(=O)cc(N4CCNCC4)nc3s2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide?
The InChIKey is DIMWJXUQWLWBOJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H21N7O2S/c1-11(19)16(27)21-13-4-2-3-12(9-13)17-23-25-15(26)10-14(22-18(25)28-17)24-7-5-20-6-8-24/h2-4,9-11,20H,5-8,19H2,1H3,(H,21,27)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide?
(2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide has a molecular weight of 399.48 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(5-oxo-7-piperazin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)phenyl]propanamide is sourced from PubChem (CID 44820654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).