1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one

C19H21ClN4OS — CID 126810807

IUPAC1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
SMILESCn1ccc(CCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)n1
InChIInChI=1S/C19H21ClN4OS/c1-23-9-8-15(22-23)3-5-18(25)24-10-6-13(7-11-24)19-21-16-12-14(20)2-4-17(16)26-19/h2,4,8-9,12-13H,3,5-7,10-11H2,1H3
InChIKeyLCEDRZUTLIVHIW-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.02
Rot. Bonds4

About 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one

1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one (PubChem CID 126810807) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
PubChem CID126810807
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one
SMILESCn1ccc(CCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)n1
InChIInChI=1S/C19H21ClN4OS/c1-23-9-8-15(22-23)3-5-18(25)24-10-6-13(7-11-24)19-21-16-12-14(20)2-4-17(16)26-19/h2,4,8-9,12-13H,3,5-7,10-11H2,1H3
InChIKeyLCEDRZUTLIVHIW-UHFFFAOYSA-N
XLogP4.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-bicyclo[1.1.0]butanyl-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 166427433
(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 33289863
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 55623276
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 41419742
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 55455860
4-(5-chloro-1,3-benzothiazol-2-yl)-N-(dicyclopropylmethyl)piperidine-1-carboxamide
CID 78856371
2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55540501
N-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-2-methoxybenzamide
CID 41419993
4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]butanenitrile
CID 51111339
5-[1-[3-(1-methylpyrazol-3-yl)propanoyl]piperidin-4-yl]-3H-1,3,4-oxadiazol-2-one
CID 166239006
1-[5-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 41420051
[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55557094

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one (CID 126810807) is 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one is Cn1ccc(CCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)n1.
What is the InChIKey of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one?
The InChIKey is LCEDRZUTLIVHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-23-9-8-15(22-23)3-5-18(25)24-10-6-13(7-11-24)19-21-16-12-14(20)2-4-17(16)26-19/h2,4,8-9,12-13H,3,5-7,10-11H2,1H3.
What are the key properties of 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one?
1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one has a molecular weight of 388.92 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 126810807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).