3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

C21H21ClN4O2S — CID 17018221

IUPAC3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2S/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)19(27)16-13-23-21-26(20(16)28)17-6-1-2-7-18(17)29-21/h3-5,12-13H,1-2,6-11H2
InChIKeyWEKDHUFBRRUABT-UHFFFAOYSA-N
MW428.95 g/mol
LogP3.25
Rot. Bonds2

About 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one

3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (PubChem CID 17018221) has the molecular formula C21H21ClN4O2S and a molecular weight of 428.95 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
PubChem CID17018221
Molecular FormulaC21H21ClN4O2S
Molecular Weight428.95 g/mol
Exact Mass428.11
IUPAC Name3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one
SMILESO=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21ClN4O2S/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)19(27)16-13-23-21-26(20(16)28)17-6-1-2-7-18(17)29-21/h3-5,12-13H,1-2,6-11H2
InChIKeyWEKDHUFBRRUABT-UHFFFAOYSA-N
XLogP3.25
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.95
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one (CID 17018221) is 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is O=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is WEKDHUFBRRUABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S/c22-14-4-3-5-15(12-14)24-8-10-25(11-9-24)19(27)16-13-23-21-26(20(16)28)17-6-1-2-7-18(17)29-21/h3-5,12-13H,1-2,6-11H2.
What are the key properties of 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one?
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 428.95 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 17018221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).