N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H22IN3O3S2 — CID 4118645

IUPACN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(I)cc4)cs3)cc2)C1
InChIInChI=1S/C22H22IN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyTUHJISONNDDRGS-UHFFFAOYSA-N
MW567.47 g/mol
LogP5.09
Rot. Bonds5

About N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4118645) has the molecular formula C22H22IN3O3S2 and a molecular weight of 567.47 g/mol. Its IUPAC name is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4118645
Molecular FormulaC22H22IN3O3S2
Molecular Weight567.47 g/mol
Exact Mass567.01
IUPAC NameN-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(I)cc4)cs3)cc2)C1
InChIInChI=1S/C22H22IN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27)
InChIKeyTUHJISONNDDRGS-UHFFFAOYSA-N
XLogP5.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073044
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40817076
4-(3-methylpiperidin-1-yl)sulfonyl-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4226551
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3624200
4-(3-methylpiperidin-1-yl)sulfonyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 5078395
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40817062
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038006
4-(3-methylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 3333979
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4228919
ethane;molecular hydrogen;N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 144915932

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 4118645) is N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc(I)cc4)cs3)cc2)C1.
What is the InChIKey of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is TUHJISONNDDRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O3S2/c1-15-3-2-12-26(13-15)31(28,29)19-10-6-17(7-11-19)21(27)25-22-24-20(14-30-22)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,25,27).
What are the key properties of N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 567.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4118645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).