N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide

C20H25N5O5S2 — CID 70057672

IUPACN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNC(=O)C1)c1cncs1
InChIInChI=1S/C20H25N5O5S2/c1-14(19(21)27)25(18-10-22-13-31-18)20(28)16(9-15-5-3-2-4-6-15)12-32(29,30)24-8-7-23-17(26)11-24/h2-6,10,13-14,16H,7-9,11-12H2,1H3,(H2,21,27)(H,23,26)
InChIKeyMXZQYKQHGRBGNX-UHFFFAOYSA-N
MW479.58 g/mol
LogP-0.03
Rot. Bonds9

About N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide

N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide (PubChem CID 70057672) has the molecular formula C20H25N5O5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide
PubChem CID70057672
Molecular FormulaC20H25N5O5S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide
SMILESCC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNC(=O)C1)c1cncs1
InChIInChI=1S/C20H25N5O5S2/c1-14(19(21)27)25(18-10-22-13-31-18)20(28)16(9-15-5-3-2-4-6-15)12-32(29,30)24-8-7-23-17(26)11-24/h2-6,10,13-14,16H,7-9,11-12H2,1H3,(H2,21,27)(H,23,26)
InChIKeyMXZQYKQHGRBGNX-UHFFFAOYSA-N
XLogP-0.03
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
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-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide (CID 70057672) is N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide is CC(C(N)=O)N(C(=O)C(Cc1ccccc1)CS(=O)(=O)N1CCNC(=O)C1)c1cncs1.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide?
The InChIKey is MXZQYKQHGRBGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S2/c1-14(19(21)27)25(18-10-22-13-31-18)20(28)16(9-15-5-3-2-4-6-15)12-32(29,30)24-8-7-23-17(26)11-24/h2-6,10,13-14,16H,7-9,11-12H2,1H3,(H2,21,27)(H,23,26).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide?
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide has a molecular weight of 479.58 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 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-(3-oxopiperazin-1-yl)sulfonyl-N-(1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 70057672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).