2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride

C15H22ClN5O3S2 — CID 119269799

IUPAC2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl
InChIInChI=1S/C15H21N5O3S2.ClH/c1-2-4-11(16)15(21)19-7-9-20(10-8-19)25(22,23)13-6-3-5-12-14(13)18-24-17-12;/h3,5-6,11H,2,4,7-10,16H2,1H3;1H
InChIKeySWBRXIOMRMSHLU-UHFFFAOYSA-N
MW419.96 g/mol
LogP1.80
Rot. Bonds5

About 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride

2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride (PubChem CID 119269799) has the molecular formula C15H22ClN5O3S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
PubChem CID119269799
Molecular FormulaC15H22ClN5O3S2
Molecular Weight419.96 g/mol
Exact Mass419.09
IUPAC Name2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride
SMILESCCCC(N)C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl
InChIInChI=1S/C15H21N5O3S2.ClH/c1-2-4-11(16)15(21)19-7-9-20(10-8-19)25(22,23)13-6-3-5-12-14(13)18-24-17-12;/h3,5-6,11H,2,4,7-10,16H2,1H3;1H
InChIKeySWBRXIOMRMSHLU-UHFFFAOYSA-N
XLogP1.80
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride (CID 119269799) is 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride is CCCC(N)C(=O)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.Cl.
What is the InChIKey of 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is SWBRXIOMRMSHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S2.ClH/c1-2-4-11(16)15(21)19-7-9-20(10-8-19)25(22,23)13-6-3-5-12-14(13)18-24-17-12;/h3,5-6,11H,2,4,7-10,16H2,1H3;1H.
What are the key properties of 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride?
2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 119269799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).