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

C24H24ClN3O3S — CID 118344444

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyridin-4-ylacetamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cc1ccncc1
InChIInChI=1S/C24H24ClN3O3S/c1-16(28-23(29)12-17-8-10-26-11-9-17)2-6-20-14-27-24(32-20)31-22-7-5-19(13-21(22)25)30-15-18-3-4-18/h2,5-11,13-14,16,18H,3-4,12,15H2,1H3,(H,28,29)/b6-2+/t16-/m0/s1
InChIKeySHYHDHTYVXSKNP-MRKPZDFFSA-N
MW469.99 g/mol
LogP5.53
Rot. Bonds10

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyridin-4-ylacetamide (PubChem CID 118344444) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 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-pyridin-4-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-pyridin-4-ylacetamide
PubChem CID118344444
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyridin-4-ylacetamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cc1ccncc1
InChIInChI=1S/C24H24ClN3O3S/c1-16(28-23(29)12-17-8-10-26-11-9-17)2-6-20-14-27-24(32-20)31-22-7-5-19(13-21(22)25)30-15-18-3-4-18/h2,5-11,13-14,16,18H,3-4,12,15H2,1H3,(H,28,29)/b6-2+/t16-/m0/s1
InChIKeySHYHDHTYVXSKNP-MRKPZDFFSA-N
XLogP5.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-pyridin-4-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-pyridin-4-ylacetamide (CID 118344444) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyridin-4-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-pyridin-4-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-pyridin-4-ylacetamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)Cc1ccncc1.
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-pyridin-4-ylacetamide?
The InChIKey is SHYHDHTYVXSKNP-MRKPZDFFSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-16(28-23(29)12-17-8-10-26-11-9-17)2-6-20-14-27-24(32-20)31-22-7-5-19(13-21(22)25)30-15-18-3-4-18/h2,5-11,13-14,16,18H,3-4,12,15H2,1H3,(H,28,29)/b6-2+/t16-/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-pyridin-4-ylacetamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyridin-4-ylacetamide has a molecular weight of 469.99 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyridin-4-ylacetamide is sourced from PubChem (CID 118344444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).