3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one

C20H22N4O3S2 — CID 162671792

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1ccncc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIInChI=1S/C20H22N4O3S2/c1-15-5-7-21-13-17(15)23-8-10-24(11-9-23)19(25)6-12-29(26,27)18-4-2-3-16-20(18)28-14-22-16/h2-5,7,13-14H,6,8-12H2,1H3
InChIKeyZOJQRMPTLPHXJG-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.51
Rot. Bonds5

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 162671792) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID162671792
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1ccncc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIInChI=1S/C20H22N4O3S2/c1-15-5-7-21-13-17(15)23-8-10-24(11-9-23)19(25)6-12-29(26,27)18-4-2-3-16-20(18)28-14-22-16/h2-5,7,13-14H,6,8-12H2,1H3
InChIKeyZOJQRMPTLPHXJG-UHFFFAOYSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one (CID 162671792) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one is Cc1ccncc1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZOJQRMPTLPHXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-15-5-7-21-13-17(15)23-8-10-24(11-9-23)19(25)6-12-29(26,27)18-4-2-3-16-20(18)28-14-22-16/h2-5,7,13-14H,6,8-12H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 430.56 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(4-methyl-3-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 162671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).