N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide

C21H29N5O4S2 — CID 70057323

IUPACN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1)c1nccs1
InChIInChI=1S/C21H29N5O4S2/c1-16(19(22)27)26(21-23-8-13-31-21)20(28)18(14-17-6-4-3-5-7-17)15-32(29,30)25-11-9-24(2)10-12-25/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H2,22,27)
InChIKeyXLXDSKPMBQTTTF-UHFFFAOYSA-N
MW479.63 g/mol
LogP0.79
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide

N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 70057323) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID70057323
Molecular FormulaC21H29N5O4S2
Molecular Weight479.63 g/mol
Exact Mass479.17
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1)c1nccs1
InChIInChI=1S/C21H29N5O4S2/c1-16(19(22)27)26(21-23-8-13-31-21)20(28)18(14-17-6-4-3-5-7-17)15-32(29,30)25-11-9-24(2)10-12-25/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H2,22,27)
InChIKeyXLXDSKPMBQTTTF-UHFFFAOYSA-N
XLogP0.79
TPSA116.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide (CID 70057323) is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide is CC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1)c1nccs1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is XLXDSKPMBQTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-16(19(22)27)26(21-23-8-13-31-21)20(28)18(14-17-6-4-3-5-7-17)15-32(29,30)25-11-9-24(2)10-12-25/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H2,22,27).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide?
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 479.63 g/mol, XLogP of 0.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 70057323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).