N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

C20H21N5O4S2 — CID 55635743

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCNc3nc4ccccc4s3)c2)CCN1
InChIInChI=1S/C20H21N5O4S2/c26-18-13-25(11-10-21-18)31(28,29)15-5-3-4-14(12-15)19(27)22-8-9-23-20-24-16-6-1-2-7-17(16)30-20/h1-7,12H,8-11,13H2,(H,21,26)(H,22,27)(H,23,24)
InChIKeyRMCGHUZSAGWZQE-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.26
Rot. Bonds7

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (PubChem CID 55635743) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
PubChem CID55635743
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
SMILESO=C1CN(S(=O)(=O)c2cccc(C(=O)NCCNc3nc4ccccc4s3)c2)CCN1
InChIInChI=1S/C20H21N5O4S2/c26-18-13-25(11-10-21-18)31(28,29)15-5-3-4-14(12-15)19(27)22-8-9-23-20-24-16-6-1-2-7-17(16)30-20/h1-7,12H,8-11,13H2,(H,21,26)(H,22,27)(H,23,24)
InChIKeyRMCGHUZSAGWZQE-UHFFFAOYSA-N
XLogP1.26
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119630422
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N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 56558648
N-[(5-chlorothiophen-2-yl)methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 32833995
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CID 110829148
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CID 37043981
3-(3-oxopiperazin-1-yl)sulfonyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 43053709
N-[3-(N-ethylanilino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 25332368
N-(1-ethylbenzimidazol-2-yl)-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 43053716
3-(3-oxopiperazin-1-yl)sulfonyl-N-(2-piperidin-3-ylethyl)benzamide
CID 119559224
3-(3-oxopiperazin-1-yl)sulfonyl-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 55556849
N-[[2-(methoxymethyl)phenyl]methyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 30855899

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide (CID 55635743) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is O=C1CN(S(=O)(=O)c2cccc(C(=O)NCCNc3nc4ccccc4s3)c2)CCN1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
The InChIKey is RMCGHUZSAGWZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c26-18-13-25(11-10-21-18)31(28,29)15-5-3-4-14(12-15)19(27)22-8-9-23-20-24-16-6-1-2-7-17(16)30-20/h1-7,12H,8-11,13H2,(H,21,26)(H,22,27)(H,23,24).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55635743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).