(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide

C28H46ClN3O2S — CID 46232043

IUPAC(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(NC(=O)CCl)cc2)N1
InChIInChI=1S/C28H46ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-27(34)25-22-35-28(32-25)23-16-18-24(19-17-23)31-26(33)21-29/h16-19,25,28,32H,2-15,20-22H2,1H3,(H,30,34)(H,31,33)/t25-,28?/m0/s1
InChIKeySTUDAWDNZJRYEX-ALLRNTDFSA-N
MW524.22 g/mol
LogP7.16
Rot. Bonds19

About (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide

(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide (PubChem CID 46232043) has the molecular formula C28H46ClN3O2S and a molecular weight of 524.22 g/mol. Its IUPAC name is (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
PubChem CID46232043
Molecular FormulaC28H46ClN3O2S
Molecular Weight524.22 g/mol
Exact Mass523.30
IUPAC Name(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(NC(=O)CCl)cc2)N1
InChIInChI=1S/C28H46ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-27(34)25-22-35-28(32-25)23-16-18-24(19-17-23)31-26(33)21-29/h16-19,25,28,32H,2-15,20-22H2,1H3,(H,30,34)(H,31,33)/t25-,28?/m0/s1
InChIKeySTUDAWDNZJRYEX-ALLRNTDFSA-N
XLogP7.16
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.22
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(2-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 69172367
(4R)-2-(4-acetamidophenyl)-N-acetyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 46231969
(4R)-2-(2-acetamidophenyl)-N-octadec-8-enyl-1,3-thiazolidine-4-carboxamide
CID 69173674
(4R)-2-benzyl-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44586638
(4R)-2-[4-[2-(octadecylamino)ethoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 146279068
N-(3-butoxypropyl)-2-pyridin-3-yl-1,3-thiazolidine-4-carboxamide
CID 14881673
N-[3-(dimethylamino)-3-oxopropyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 162660625
2-chloro-N-dotriacontylacetamide
CID 163206961
N-[6-(4-hydroxyanilino)-6-oxohexyl]octadecanamide
CID 59961397
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365
N-[4-[[2-(heptylamino)-2-oxoethyl]amino]phenyl]propanamide
CID 54835584
N-butan-2-yl-2-(4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 143393756

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide (CID 46232043) is (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide is CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CSC(c2ccc(NC(=O)CCl)cc2)N1.
What is the InChIKey of (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is STUDAWDNZJRYEX-ALLRNTDFSA-N. The full InChI is InChI=1S/C28H46ClN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-30-27(34)25-22-35-28(32-25)23-16-18-24(19-17-23)31-26(33)21-29/h16-19,25,28,32H,2-15,20-22H2,1H3,(H,30,34)(H,31,33)/t25-,28?/m0/s1.
What are the key properties of (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide?
(4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 524.22 g/mol, XLogP of 7.16, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[4-[(2-chloroacetyl)amino]phenyl]-N-hexadecyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 46232043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).