2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate

C22H22IN3O3S — CID 54324228

IUPAC2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
SMILESO=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C22H22IN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28)
InChIKeySTUACMZSQMHYPR-UHFFFAOYSA-N
MW535.41 g/mol
LogP5.04
Rot. Bonds6

About 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate

2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate (PubChem CID 54324228) has the molecular formula C22H22IN3O3S and a molecular weight of 535.41 g/mol. Its IUPAC name is 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate.

Molecular Properties

Compound Name2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
PubChem CID54324228
Molecular FormulaC22H22IN3O3S
Molecular Weight535.41 g/mol
Exact Mass535.04
IUPAC Name2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
SMILESO=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1
InChIInChI=1S/C22H22IN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28)
InChIKeySTUACMZSQMHYPR-UHFFFAOYSA-N
XLogP5.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The IUPAC name of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate (CID 54324228) is 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate.
What is the SMILES notation for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The canonical SMILES for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate is O=C(Nc1ccc2sncc2c1)OCCN1CCC(C(=O)c2ccc(I)cc2)CC1.
What is the InChIKey of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
The InChIKey is STUACMZSQMHYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22IN3O3S/c23-18-3-1-15(2-4-18)21(27)16-7-9-26(10-8-16)11-12-29-22(28)25-19-5-6-20-17(13-19)14-24-30-20/h1-6,13-14,16H,7-12H2,(H,25,28).
What are the key properties of 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate?
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate has a molecular weight of 535.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate is sourced from PubChem (CID 54324228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).