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

C27H29ClN4O4S — CID 118344534

IUPAC4-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
SMILESCC(C)NC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
InChIInChI=1S/C27H29ClN4O4S/c1-16(2)31-26(34)23-12-19(10-11-29-23)25(33)32-17(3)4-8-21-14-30-27(37-21)36-24-9-7-20(13-22(24)28)35-15-18-5-6-18/h4,7-14,16-18H,5-6,15H2,1-3H3,(H,31,34)(H,32,33)/b8-4+/t17-/m0/s1
InChIKeyAQDKCDDOBLDLNT-AUNFYEFLSA-N
MW541.07 g/mol
LogP5.74
Rot. Bonds11

About 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

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 (PubChem CID 118344534) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID118344534
Molecular FormulaC27H29ClN4O4S
Molecular Weight541.07 g/mol
Exact Mass540.16
IUPAC Name4-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
SMILESCC(C)NC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1
InChIInChI=1S/C27H29ClN4O4S/c1-16(2)31-26(34)23-12-19(10-11-29-23)25(33)32-17(3)4-8-21-14-30-27(37-21)36-24-9-7-20(13-22(24)28)35-15-18-5-6-18/h4,7-14,16-18H,5-6,15H2,1-3H3,(H,31,34)(H,32,33)/b8-4+/t17-/m0/s1
InChIKeyAQDKCDDOBLDLNT-AUNFYEFLSA-N
XLogP5.74
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)c1cc(C(=O)N[C@@H](C)/C=C/c2cnc(Oc3ccc(OCC4CC4)cc3Cl)s2)ccn1.
What is the InChIKey of 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?
The InChIKey is AQDKCDDOBLDLNT-AUNFYEFLSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-16(2)31-26(34)23-12-19(10-11-29-23)25(33)32-17(3)4-8-21-14-30-27(37-21)36-24-9-7-20(13-22(24)28)35-15-18-5-6-18/h4,7-14,16-18H,5-6,15H2,1-3H3,(H,31,34)(H,32,33)/b8-4+/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 541.07 g/mol, XLogP of 5.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118344534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).