N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide

C22H29N5O3S — CID 54407329

IUPACN-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide
SMILESC[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(C)CC1)Cc1ccccc1)c1cscn1
InChIInChI=1S/C22H29N5O3S/c1-16(23)21(29)27(19-14-31-15-24-19)22(30)18(12-17-6-4-3-5-7-17)13-20(28)26-10-8-25(2)9-11-26/h3-7,14-16,18H,8-13,23H2,1-2H3/t16-,18?/m1/s1
InChIKeyVRQKJXGOMGELPY-PYUWXLGESA-N
MW443.57 g/mol
LogP1.37
Rot. Bonds7

About N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide

N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide (PubChem CID 54407329) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide.

Molecular Properties

Compound NameN-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide
PubChem CID54407329
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide
SMILESC[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(C)CC1)Cc1ccccc1)c1cscn1
InChIInChI=1S/C22H29N5O3S/c1-16(23)21(29)27(19-14-31-15-24-19)22(30)18(12-17-6-4-3-5-7-17)13-20(28)26-10-8-25(2)9-11-26/h3-7,14-16,18H,8-13,23H2,1-2H3/t16-,18?/m1/s1
InChIKeyVRQKJXGOMGELPY-PYUWXLGESA-N
XLogP1.37
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide?
The IUPAC name of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide (CID 54407329) is N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide.
What is the SMILES notation for N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide?
The canonical SMILES for N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide is C[C@@H](N)C(=O)N(C(=O)C(CC(=O)N1CCN(C)CC1)Cc1ccccc1)c1cscn1.
What is the InChIKey of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide?
The InChIKey is VRQKJXGOMGELPY-PYUWXLGESA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-16(23)21(29)27(19-14-31-15-24-19)22(30)18(12-17-6-4-3-5-7-17)13-20(28)26-10-8-25(2)9-11-26/h3-7,14-16,18H,8-13,23H2,1-2H3/t16-,18?/m1/s1.
What are the key properties of N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide?
N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide has a molecular weight of 443.57 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-aminopropanoyl]-2-benzyl-4-(4-methylpiperazin-1-yl)-4-oxo-N-(1,3-thiazol-4-yl)butanamide is sourced from PubChem (CID 54407329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).