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

C28H26ClN3O4S — CID 118344457

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)o1
InChIInChI=1S/C28H26ClN3O4S/c1-17(32-27(33)20-11-12-30-24(13-20)26-9-4-18(2)35-26)3-8-22-15-31-28(37-22)36-25-10-7-21(14-23(25)29)34-16-19-5-6-19/h3-4,7-15,17,19H,5-6,16H2,1-2H3,(H,32,33)/b8-3+/t17-/m0/s1
InChIKeyRBZHCSJPUJWFOF-HJYWZVSTSA-N
MW536.05 g/mol
LogP7.17
Rot. Bonds10

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

N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide (PubChem CID 118344457) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 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-(5-methylfuran-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide
PubChem CID118344457
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)o1
InChIInChI=1S/C28H26ClN3O4S/c1-17(32-27(33)20-11-12-30-24(13-20)26-9-4-18(2)35-26)3-8-22-15-31-28(37-22)36-25-10-7-21(14-23(25)29)34-16-19-5-6-19/h3-4,7-15,17,19H,5-6,16H2,1-2H3,(H,32,33)/b8-3+/t17-/m0/s1
InChIKeyRBZHCSJPUJWFOF-HJYWZVSTSA-N
XLogP7.17
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.05
LogP ≤ 57.17
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-(5-methylfuran-2-yl)pyridine-4-carboxamide?
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-(5-methylfuran-2-yl)pyridine-4-carboxamide (CID 118344457) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide.
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-(5-methylfuran-2-yl)pyridine-4-carboxamide?
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-(5-methylfuran-2-yl)pyridine-4-carboxamide is Cc1ccc(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)o1.
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-(5-methylfuran-2-yl)pyridine-4-carboxamide?
The InChIKey is RBZHCSJPUJWFOF-HJYWZVSTSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-17(32-27(33)20-11-12-30-24(13-20)26-9-4-18(2)35-26)3-8-22-15-31-28(37-22)36-25-10-7-21(14-23(25)29)34-16-19-5-6-19/h3-4,7-15,17,19H,5-6,16H2,1-2H3,(H,32,33)/b8-3+/t17-/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-(5-methylfuran-2-yl)pyridine-4-carboxamide?
N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(5-methylfuran-2-yl)pyridine-4-carboxamide has a molecular weight of 536.05 g/mol, XLogP of 7.17, 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-(5-methylfuran-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 118344457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).