2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide

C24H25ClN4O4S — CID 118345339

IUPAC2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(NC(C)=O)c3)s2)c(Cl)c1
InChIInChI=1S/C24H25ClN4O4S/c1-4-11-32-18-6-8-21(20(25)13-18)33-24-27-14-19(34-24)7-5-15(2)28-23(31)17-9-10-26-22(12-17)29-16(3)30/h5-10,12-15H,4,11H2,1-3H3,(H,28,31)(H,26,29,30)/b7-5+/t15-/m0/s1
InChIKeyHQAKIIVRIYQVDJ-ZKKXHLJNSA-N
MW501.01 g/mol
LogP5.56
Rot. Bonds10

About 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide

2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide (PubChem CID 118345339) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
PubChem CID118345339
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(NC(C)=O)c3)s2)c(Cl)c1
InChIInChI=1S/C24H25ClN4O4S/c1-4-11-32-18-6-8-21(20(25)13-18)33-24-27-14-19(34-24)7-5-15(2)28-23(31)17-9-10-26-22(12-17)29-16(3)30/h5-10,12-15H,4,11H2,1-3H3,(H,28,31)(H,26,29,30)/b7-5+/t15-/m0/s1
InChIKeyHQAKIIVRIYQVDJ-ZKKXHLJNSA-N
XLogP5.56
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.01
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-acetamido-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide
CID 118345279
N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 118344488
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide
CID 118345293
4-N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 118344534
N-[(E,2S)-4-[2-[4-(1-bicyclo[1.1.0]butanylmethoxy)-2-chlorophenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(dimethylamino)pyridine-4-carboxamide
CID 144549798
(2S)-2-[[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]pyridine-2-carbonyl]amino]propanoic acid
CID 118344551
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyridine-4-carboxamide
CID 118344468
ethyl 4-[4-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]carbamoyl]-2-pyridinyl]butanoate
CID 160740512
N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
CID 123623068
1-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(2-fluoroethyl)urea
CID 118344512
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-methylsulfanylpropanamide
CID 118344399
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

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide (CID 118345339) is 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide is CCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(NC(C)=O)c3)s2)c(Cl)c1.
What is the InChIKey of 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide?
The InChIKey is HQAKIIVRIYQVDJ-ZKKXHLJNSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-4-11-32-18-6-8-21(20(25)13-18)33-24-27-14-19(34-24)7-5-15(2)28-23(31)17-9-10-26-22(12-17)29-16(3)30/h5-10,12-15H,4,11H2,1-3H3,(H,28,31)(H,26,29,30)/b7-5+/t15-/m0/s1.
What are the key properties of 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide?
2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide has a molecular weight of 501.01 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118345339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).