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

C26H29ClN4O3S — CID 118344488

IUPACN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(N4CCCC4)c3)s2)c(Cl)c1
InChIInChI=1S/C26H29ClN4O3S/c1-3-14-33-20-7-9-23(22(27)16-20)34-26-29-17-21(35-26)8-6-18(2)30-25(32)19-10-11-28-24(15-19)31-12-4-5-13-31/h6-11,15-18H,3-5,12-14H2,1-2H3,(H,30,32)/b8-6+/t18-/m0/s1
InChIKeyBCKYMZNHUDEUBF-IWHGQQBYSA-N
MW513.06 g/mol
LogP6.20
Rot. Bonds10

About 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

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 (PubChem CID 118344488) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID118344488
Molecular FormulaC26H29ClN4O3S
Molecular Weight513.06 g/mol
Exact Mass512.16
IUPAC NameN-[(E,2S)-4-[2-(2-chloro-4-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(N4CCCC4)c3)s2)c(Cl)c1
InChIInChI=1S/C26H29ClN4O3S/c1-3-14-33-20-7-9-23(22(27)16-20)34-26-29-17-21(35-26)8-6-18(2)30-25(32)19-10-11-28-24(15-19)31-12-4-5-13-31/h6-11,15-18H,3-5,12-14H2,1-2H3,(H,30,32)/b8-6+/t18-/m0/s1
InChIKeyBCKYMZNHUDEUBF-IWHGQQBYSA-N
XLogP6.20
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.06
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(N4CCCC4)c3)s2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is BCKYMZNHUDEUBF-IWHGQQBYSA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-3-14-33-20-7-9-23(22(27)16-20)34-26-29-17-21(35-26)8-6-18(2)30-25(32)19-10-11-28-24(15-19)31-12-4-5-13-31/h6-11,15-18H,3-5,12-14H2,1-2H3,(H,30,32)/b8-6+/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 513.06 g/mol, XLogP of 6.20, 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-propoxyphenoxy)-1,3-thiazol-5-yl]but-3-en-2-yl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 118344488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).