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

C26H27ClN4O3S — CID 144549798

IUPACN-[(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
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC34CC3C4)cc2Cl)s1)NC(=O)c1ccnc(N(C)C)c1
InChIInChI=1S/C26H27ClN4O3S/c1-16(30-24(32)17-8-9-28-23(10-17)31(2)3)4-6-20-14-29-25(35-20)34-22-7-5-19(11-21(22)27)33-15-26-12-18(26)13-26/h4-11,14,16,18H,12-13,15H2,1-3H3,(H,30,32)/b6-4+/t16-,18?,26?/m0/s1
InChIKeyRDCJXFAYIWWWJQ-GFJOPDMVSA-N
MW511.05 g/mol
LogP5.67
Rot. Bonds10

About 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

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 (PubChem CID 144549798) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID144549798
Molecular FormulaC26H27ClN4O3S
Molecular Weight511.05 g/mol
Exact Mass510.15
IUPAC NameN-[(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
SMILESC[C@@H](/C=C/c1cnc(Oc2ccc(OCC34CC3C4)cc2Cl)s1)NC(=O)c1ccnc(N(C)C)c1
InChIInChI=1S/C26H27ClN4O3S/c1-16(30-24(32)17-8-9-28-23(10-17)31(2)3)4-6-20-14-29-25(35-20)34-22-7-5-19(11-21(22)27)33-15-26-12-18(26)13-26/h4-11,14,16,18H,12-13,15H2,1-3H3,(H,30,32)/b6-4+/t16-,18?,26?/m0/s1
InChIKeyRDCJXFAYIWWWJQ-GFJOPDMVSA-N
XLogP5.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](/C=C/c1cnc(Oc2ccc(OCC34CC3C4)cc2Cl)s1)NC(=O)c1ccnc(N(C)C)c1.
What is the InChIKey of 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?
The InChIKey is RDCJXFAYIWWWJQ-GFJOPDMVSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-16(30-24(32)17-8-9-28-23(10-17)31(2)3)4-6-20-14-29-25(35-20)34-22-7-5-19(11-21(22)27)33-15-26-12-18(26)13-26/h4-11,14,16,18H,12-13,15H2,1-3H3,(H,30,32)/b6-4+/t16-,18?,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 511.05 g/mol, XLogP of 5.67, 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-[4-(1-bicyclo[1.1.0]butanylmethoxy)-2-chlorophenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(dimethylamino)pyridine-4-carboxamide is sourced from PubChem (CID 144549798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).