1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide

C20H23N5O4S — CID 170754708

IUPAC1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NS(=O)(=O)C(CN)CN)cc3)cc21
InChIInChI=1S/C20H23N5O4S/c1-25-18-9-15(6-7-19(18)29-20(25)26)14-4-2-13(3-5-14)8-16(10-21)24-30(27,28)17(11-22)12-23/h2-7,9,16-17,24H,8,11-12,22-23H2,1H3/t16-/m0/s1
InChIKeyUMSRAHQVXPXKRD-INIZCTEOSA-N
MW429.50 g/mol
LogP0.44
Rot. Bonds8

About 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide

1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide (PubChem CID 170754708) has the molecular formula C20H23N5O4S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide.

Molecular Properties

Compound Name1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide
PubChem CID170754708
Molecular FormulaC20H23N5O4S
Molecular Weight429.50 g/mol
Exact Mass429.15
IUPAC Name1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NS(=O)(=O)C(CN)CN)cc3)cc21
InChIInChI=1S/C20H23N5O4S/c1-25-18-9-15(6-7-19(18)29-20(25)26)14-4-2-13(3-5-14)8-16(10-21)24-30(27,28)17(11-22)12-23/h2-7,9,16-17,24H,8,11-12,22-23H2,1H3/t16-/m0/s1
InChIKeyUMSRAHQVXPXKRD-INIZCTEOSA-N
XLogP0.44
TPSA157.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide?
The IUPAC name of 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide (CID 170754708) is 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide.
What is the SMILES notation for 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide?
The canonical SMILES for 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NS(=O)(=O)C(CN)CN)cc3)cc21.
What is the InChIKey of 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide?
The InChIKey is UMSRAHQVXPXKRD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O4S/c1-25-18-9-15(6-7-19(18)29-20(25)26)14-4-2-13(3-5-14)8-16(10-21)24-30(27,28)17(11-22)12-23/h2-7,9,16-17,24H,8,11-12,22-23H2,1H3/t16-/m0/s1.
What are the key properties of 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide?
1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide has a molecular weight of 429.50 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]propane-2-sulfonamide is sourced from PubChem (CID 170754708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).