[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C22H22ClN5O2S — CID 66840427

IUPAC[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C22H22ClN5O2S/c23-16-3-1-15(2-4-16)18-5-6-19(25-18)21(29)28-13-17(14-28)26-8-10-27(11-9-26)22(30)20-24-7-12-31-20/h1-7,12,17,25H,8-11,13-14H2
InChIKeyRXRLGIAMKFJQQA-UHFFFAOYSA-N
MW455.97 g/mol
LogP3.07
Rot. Bonds4

About [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66840427) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66840427
Molecular FormulaC22H22ClN5O2S
Molecular Weight455.97 g/mol
Exact Mass455.12
IUPAC Name[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESO=C(c1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
InChIInChI=1S/C22H22ClN5O2S/c23-16-3-1-15(2-4-16)18-5-6-19(25-18)21(29)28-13-17(14-28)26-8-10-27(11-9-26)22(30)20-24-7-12-31-20/h1-7,12,17,25H,8-11,13-14H2
InChIKeyRXRLGIAMKFJQQA-UHFFFAOYSA-N
XLogP3.07
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66840427) is [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is O=C(c1ccc(-c2ccc(Cl)cc2)[nH]1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is RXRLGIAMKFJQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c23-16-3-1-15(2-4-16)18-5-6-19(25-18)21(29)28-13-17(14-28)26-8-10-27(11-9-26)22(30)20-24-7-12-31-20/h1-7,12,17,25H,8-11,13-14H2.
What are the key properties of [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 455.97 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1H-pyrrol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66840427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).