N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide

C22H23ClN4O3S — CID 118344449

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cn1ccnc1
InChIInChI=1S/C22H23ClN4O3S/c1-15(26-21(28)12-27-9-8-24-14-27)2-6-18-11-25-22(31-18)30-20-7-5-17(10-19(20)23)29-13-16-3-4-16/h2,5-11,14-16H,3-4,12-13H2,1H3,(H,26,28)/b6-2+/t15-/m0/s1
InChIKeySOQDZUFNFDDQSV-XCWSRWAASA-N
MW458.97 g/mol
LogP4.79
Rot. Bonds10

About N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide (PubChem CID 118344449) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide
PubChem CID118344449
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cn1ccnc1
InChIInChI=1S/C22H23ClN4O3S/c1-15(26-21(28)12-27-9-8-24-14-27)2-6-18-11-25-22(31-18)30-20-7-5-17(10-19(20)23)29-13-16-3-4-16/h2,5-11,14-16H,3-4,12-13H2,1H3,(H,26,28)/b6-2+/t15-/m0/s1
InChIKeySOQDZUFNFDDQSV-XCWSRWAASA-N
XLogP4.79
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide?
The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide (CID 118344449) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide.
What is the SMILES notation for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide?
The canonical SMILES for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cn1ccnc1.
What is the InChIKey of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide?
The InChIKey is SOQDZUFNFDDQSV-XCWSRWAASA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-15(26-21(28)12-27-9-8-24-14-27)2-6-18-11-25-22(31-18)30-20-7-5-17(10-19(20)23)29-13-16-3-4-16/h2,5-11,14-16H,3-4,12-13H2,1H3,(H,26,28)/b6-2+/t15-/m0/s1.
What are the key properties of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide has a molecular weight of 458.97 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 118344449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).