4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one

C22H27ClN4O4S — CID 58308272

IUPAC4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(C(=O)N3CCCCC3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C22H27ClN4O4S/c1-26-21(29)17(14-24-26)20(28)15-8-9-16(22(30)27-10-4-2-5-11-27)19(18(15)23)25-32(31)12-6-3-7-13-32/h8-9,14,24H,2-7,10-13H2,1H3
InChIKeyHHPBWQULZVGXIS-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.51
Rot. Bonds4

About 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one

4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308272) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308272
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC Name4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(C(=O)N3CCCCC3)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C22H27ClN4O4S/c1-26-21(29)17(14-24-26)20(28)15-8-9-16(22(30)27-10-4-2-5-11-27)19(18(15)23)25-32(31)12-6-3-7-13-32/h8-9,14,24H,2-7,10-13H2,1H3
InChIKeyHHPBWQULZVGXIS-UHFFFAOYSA-N
XLogP3.51
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308272) is 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(C(=O)N3CCCCC3)c(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is HHPBWQULZVGXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-26-21(29)17(14-24-26)20(28)15-8-9-16(22(30)27-10-4-2-5-11-27)19(18(15)23)25-32(31)12-6-3-7-13-32/h8-9,14,24H,2-7,10-13H2,1H3.
What are the key properties of 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 479.00 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).