3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide

C20H16IN3O2S — CID 134049851

IUPAC3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C20H16IN3O2S/c21-15-8-6-12(7-9-15)17-11-27-20(23-17)24-19(26)14-2-1-3-16(10-14)22-18(25)13-4-5-13/h1-3,6-11,13H,4-5H2,(H,22,25)(H,23,24,26)
InChIKeyLHYSXBSHADRWHR-UHFFFAOYSA-N
MW489.34 g/mol
LogP5.02
Rot. Bonds5

About 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide

3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 134049851) has the molecular formula C20H16IN3O2S and a molecular weight of 489.34 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID134049851
Molecular FormulaC20H16IN3O2S
Molecular Weight489.34 g/mol
Exact Mass489.00
IUPAC Name3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C20H16IN3O2S/c21-15-8-6-12(7-9-15)17-11-27-20(23-17)24-19(26)14-2-1-3-16(10-14)22-18(25)13-4-5-13/h1-3,6-11,13H,4-5H2,(H,22,25)(H,23,24,26)
InChIKeyLHYSXBSHADRWHR-UHFFFAOYSA-N
XLogP5.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.34
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopropanecarbonylamino)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)benzamide
CID 51149967
N-[3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 43049640
3-acetamido-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]benzamide
CID 41190009
3-acetamido-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8748170
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043159
1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55649885
N-[3-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]cyclopropanecarboxamide
CID 18899084
N-[3-[2-(4-chloroanilino)-1,3-thiazol-4-yl]phenyl]cyclopropanecarboxamide
CID 42765483
3-(methanesulfonamido)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 18127523
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
1-N,3-N-bis[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3495731

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide (CID 134049851) is 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is LHYSXBSHADRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O2S/c21-15-8-6-12(7-9-15)17-11-27-20(23-17)24-19(26)14-2-1-3-16(10-14)22-18(25)13-4-5-13/h1-3,6-11,13H,4-5H2,(H,22,25)(H,23,24,26).
What are the key properties of 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide?
3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 489.34 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonylamino)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 134049851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).