[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride

C16H22ClN5O3S2 — CID 119269801

IUPAC[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCNC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C16H21N5O3S2.ClH/c22-16(12-3-2-6-17-11-12)20-7-9-21(10-8-20)26(23,24)14-5-1-4-13-15(14)19-25-18-13;/h1,4-5,12,17H,2-3,6-11H2;1H
InChIKeyADDUSIXROKQGMW-UHFFFAOYSA-N
MW431.97 g/mol
LogP1.67
Rot. Bonds3

About [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride

[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride (PubChem CID 119269801) has the molecular formula C16H22ClN5O3S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
PubChem CID119269801
Molecular FormulaC16H22ClN5O3S2
Molecular Weight431.97 g/mol
Exact Mass431.09
IUPAC Name[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(C1CCCNC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1
InChIInChI=1S/C16H21N5O3S2.ClH/c22-16(12-3-2-6-17-11-12)20-7-9-21(10-8-20)26(23,24)14-5-1-4-13-15(14)19-25-18-13;/h1,4-5,12,17H,2-3,6-11H2;1H
InChIKeyADDUSIXROKQGMW-UHFFFAOYSA-N
XLogP1.67
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(piperidin-3-ylmethyl)piperazin-1-yl]sulfonyl-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene
CID 119929661
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-3-ylmethanone
CID 119302951
2-(cyclopropylmethylamino)-1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]ethanone
CID 119686779
4-(piperidine-3-carbonyl)piperazine-1-sulfonamide
CID 54916601
4-[(3S)-piperidine-3-carbonyl]piperazine-1-sulfonamide
CID 81129268
[4-(2-chlorophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119827676
2-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 119134377
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119293377
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 112765372
[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119755849
1-[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-2-methylpropan-2-amine;hydrochloride
CID 120847455
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119685119

Frequently Asked Questions

What is the IUPAC name of [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The IUPAC name of [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride (CID 119269801) is [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride is Cl.O=C(C1CCCNC1)N1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1.
What is the InChIKey of [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
The InChIKey is ADDUSIXROKQGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2.ClH/c22-16(12-3-2-6-17-11-12)20-7-9-21(10-8-20)26(23,24)14-5-1-4-13-15(14)19-25-18-13;/h1,4-5,12,17H,2-3,6-11H2;1H.
What are the key properties of [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride?
[4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylsulfonyl)piperazin-1-yl]-piperidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119269801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).