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

C25H22ClN3O3S — CID 118344475

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H22ClN3O3S/c1-16(29-24(30)19-4-2-3-18(11-19)13-27)5-9-21-14-28-25(33-21)32-23-10-8-20(12-22(23)26)31-15-17-6-7-17/h2-5,8-12,14,16-17H,6-7,15H2,1H3,(H,29,30)/b9-5+/t16-/m0/s1
InChIKeyOACMZSNGGMAKRO-RDTXFTJFSA-N
MW479.99 g/mol
LogP6.08
Rot. Bonds9

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide (PubChem CID 118344475) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 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]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide
PubChem CID118344475
Molecular FormulaC25H22ClN3O3S
Molecular Weight479.99 g/mol
Exact Mass479.11
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1cccc(C#N)c1
InChIInChI=1S/C25H22ClN3O3S/c1-16(29-24(30)19-4-2-3-18(11-19)13-27)5-9-21-14-28-25(33-21)32-23-10-8-20(12-22(23)26)31-15-17-6-7-17/h2-5,8-12,14,16-17H,6-7,15H2,1H3,(H,29,30)/b9-5+/t16-/m0/s1
InChIKeyOACMZSNGGMAKRO-RDTXFTJFSA-N
XLogP6.08
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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
(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-(2-pyrrolidin-1-ylethylamino)pyridine-4-carboxamide
CID 118345293
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-(dimethylamino)propanamide
CID 118344450
N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
CID 123623068
N-[(2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-piperidin-1-ylpropanamide
CID 123275105
tert-butyl N-[2-[[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]amino]-2-oxoethyl]carbamate
CID 118345219
1-[(1E,3S)-1-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]penta-1,4-dien-3-yl]-3-(2-methoxyethyl)urea
CID 144549743
N-[(2S)-4-[2-[4-(cyclopropylmethoxy)-2-fluorophenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
CID 123687473
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

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]-3-cyanobenzamide?
The IUPAC name of N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide (CID 118344475) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide.
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]-3-cyanobenzamide?
The canonical SMILES for N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1)NC(=O)c1cccc(C#N)c1.
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]-3-cyanobenzamide?
The InChIKey is OACMZSNGGMAKRO-RDTXFTJFSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-16(29-24(30)19-4-2-3-18(11-19)13-27)5-9-21-14-28-25(33-21)32-23-10-8-20(12-22(23)26)31-15-17-6-7-17/h2-5,8-12,14,16-17H,6-7,15H2,1H3,(H,29,30)/b9-5+/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]-3-cyanobenzamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-3-cyanobenzamide has a molecular weight of 479.99 g/mol, XLogP of 6.08, 9 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]-3-cyanobenzamide is sourced from PubChem (CID 118344475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).