N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide

C21H22ClN5O2S — CID 53084504

IUPACN-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c22-16-4-1-3-15(13-16)14-24-18(28)6-7-19(29)26-9-11-27(12-10-26)21-25-17-5-2-8-23-20(17)30-21/h1-5,8,13H,6-7,9-12,14H2,(H,24,28)
InChIKeyTXRXATJICRMGNQ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.09
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide (PubChem CID 53084504) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
PubChem CID53084504
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC NameN-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCc1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O2S/c22-16-4-1-3-15(13-16)14-24-18(28)6-7-19(29)26-9-11-27(12-10-26)21-25-17-5-2-8-23-20(17)30-21/h1-5,8,13H,6-7,9-12,14H2,(H,24,28)
InChIKeyTXRXATJICRMGNQ-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 56579280
N-(2,6-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084515
N-(furan-2-ylmethyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111702
N-(1-benzylpiperidin-4-yl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084551
4-oxo-N-(4-phenylbutan-2-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084555
N-(2,3-dimethylphenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084514
3-(4-chlorophenyl)sulfanyl-1-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]propan-1-one
CID 56535604
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556
N-(3-bromophenyl)-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butanamide
CID 53111755
4-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084541
[4-(3-chlorophenyl)piperazin-1-yl]-[1-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperidin-4-yl]methanone
CID 20951988
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 53111739

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide (CID 53084504) is N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide is O=C(CCC(=O)N1CCN(c2nc3cccnc3s2)CC1)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
The InChIKey is TXRXATJICRMGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c22-16-4-1-3-15(13-16)14-24-18(28)6-7-19(29)26-9-11-27(12-10-26)21-25-17-5-2-8-23-20(17)30-21/h1-5,8,13H,6-7,9-12,14H2,(H,24,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide has a molecular weight of 443.96 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-oxo-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide is sourced from PubChem (CID 53084504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).