3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one

C20H21ClN4O3S2 — CID 147972789

IUPAC3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1cncc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIInChI=1S/C20H21ClN4O3S2/c1-14-11-22-12-15(21)19(14)25-8-6-24(7-9-25)18(26)5-10-30(27,28)17-4-2-3-16-20(17)29-13-23-16/h2-4,11-13H,5-10H2,1H3
InChIKeyIRRIFPAQELYTCF-UHFFFAOYSA-N
MW465.00 g/mol
LogP3.17
Rot. Bonds5

About 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one

3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one (PubChem CID 147972789) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one
PubChem CID147972789
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one
SMILESCc1cncc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1
InChIInChI=1S/C20H21ClN4O3S2/c1-14-11-22-12-15(21)19(14)25-8-6-24(7-9-25)18(26)5-10-30(27,28)17-4-2-3-16-20(17)29-13-23-16/h2-4,11-13H,5-10H2,1H3
InChIKeyIRRIFPAQELYTCF-UHFFFAOYSA-N
XLogP3.17
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 53.17
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-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one (CID 147972789) is 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one is Cc1cncc(Cl)c1N1CCN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CC1.
What is the InChIKey of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one?
The InChIKey is IRRIFPAQELYTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-14-11-22-12-15(21)19(14)25-8-6-24(7-9-25)18(26)5-10-30(27,28)17-4-2-3-16-20(17)29-13-23-16/h2-4,11-13H,5-10H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one?
3-(1,3-benzothiazol-7-ylsulfonyl)-1-[4-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one has a molecular weight of 465.00 g/mol, XLogP of 3.17, 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-(3-chloro-5-methyl-4-pyridinyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 147972789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).