N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide

C28H26ClN3OS — CID 126616409

IUPACN-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NC1CCc2ccccc2C1
InChIInChI=1S/C28H26ClN3OS/c1-18(33)31-25-13-9-22(27(28-30-14-15-34-28)20-6-10-23(29)11-7-20)17-26(25)32-24-12-8-19-4-2-3-5-21(19)16-24/h2-7,9-11,13-15,17,24,27,32H,8,12,16H2,1H3,(H,31,33)
InChIKeyOJWVIIFOOLLLHL-UHFFFAOYSA-N
MW488.06 g/mol
LogP6.90
Rot. Bonds6

About N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide

N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide (PubChem CID 126616409) has the molecular formula C28H26ClN3OS and a molecular weight of 488.06 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide
PubChem CID126616409
Molecular FormulaC28H26ClN3OS
Molecular Weight488.06 g/mol
Exact Mass487.15
IUPAC NameN-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NC1CCc2ccccc2C1
InChIInChI=1S/C28H26ClN3OS/c1-18(33)31-25-13-9-22(27(28-30-14-15-34-28)20-6-10-23(29)11-7-20)17-26(25)32-24-12-8-19-4-2-3-5-21(19)16-24/h2-7,9-11,13-15,17,24,27,32H,8,12,16H2,1H3,(H,31,33)
InChIKeyOJWVIIFOOLLLHL-UHFFFAOYSA-N
XLogP6.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.06
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide?
The IUPAC name of N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide (CID 126616409) is N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide is CC(=O)Nc1ccc(C(c2ccc(Cl)cc2)c2nccs2)cc1NC1CCc2ccccc2C1.
What is the InChIKey of N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide?
The InChIKey is OJWVIIFOOLLLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3OS/c1-18(33)31-25-13-9-22(27(28-30-14-15-34-28)20-6-10-23(29)11-7-20)17-26(25)32-24-12-8-19-4-2-3-5-21(19)16-24/h2-7,9-11,13-15,17,24,27,32H,8,12,16H2,1H3,(H,31,33).
What are the key properties of N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide?
N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide has a molecular weight of 488.06 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)phenyl]acetamide is sourced from PubChem (CID 126616409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).