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

C28H27ClN4O3S2 — CID 118344461

IUPACN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide
SMILESCc1nc(C)c(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)s1
InChIInChI=1S/C28H27ClN4O3S2/c1-16(32-27(34)20-10-11-30-24(12-20)26-17(2)33-18(3)37-26)4-8-22-14-31-28(38-22)36-25-9-7-21(13-23(25)29)35-15-19-5-6-19/h4,7-14,16,19H,5-6,15H2,1-3H3,(H,32,34)/b8-4+/t16-/m0/s1
InChIKeyGTQYVZHDYFWQFT-YCOJEUHLSA-N
MW567.14 g/mol
LogP7.34
Rot. Bonds10

About N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide (PubChem CID 118344461) has the molecular formula C28H27ClN4O3S2 and a molecular weight of 567.14 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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide
PubChem CID118344461
Molecular FormulaC28H27ClN4O3S2
Molecular Weight567.14 g/mol
Exact Mass566.12
IUPAC NameN-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide
SMILESCc1nc(C)c(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)s1
InChIInChI=1S/C28H27ClN4O3S2/c1-16(32-27(34)20-10-11-30-24(12-20)26-17(2)33-18(3)37-26)4-8-22-14-31-28(38-22)36-25-9-7-21(13-23(25)29)35-15-19-5-6-19/h4,7-14,16,19H,5-6,15H2,1-3H3,(H,32,34)/b8-4+/t16-/m0/s1
InChIKeyGTQYVZHDYFWQFT-YCOJEUHLSA-N
XLogP7.34
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.14
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-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-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide (CID 118344461) is N-[(E,2S)-4-[2-[2-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide is Cc1nc(C)c(-c2cc(C(=O)N[C@@H](C)/C=C/c3cnc(Oc4ccc(OCC5CC5)cc4Cl)s3)ccn2)s1.
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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide?
The InChIKey is GTQYVZHDYFWQFT-YCOJEUHLSA-N. The full InChI is InChI=1S/C28H27ClN4O3S2/c1-16(32-27(34)20-10-11-30-24(12-20)26-17(2)33-18(3)37-26)4-8-22-14-31-28(38-22)36-25-9-7-21(13-23(25)29)35-15-19-5-6-19/h4,7-14,16,19H,5-6,15H2,1-3H3,(H,32,34)/b8-4+/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]-2-(2,4-dimethyl-1,3-thiazol-5-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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide has a molecular weight of 567.14 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,4-dimethyl-1,3-thiazol-5-yl)pyridine-4-carboxamide is sourced from PubChem (CID 118344461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).