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

C19H21ClN2O3S — CID 123623068

IUPACN-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C=Cc1cnc(Oc2ccc(OCC3CC3)c(Cl)c2)s1
InChIInChI=1S/C19H21ClN2O3S/c1-12(22-13(2)23)3-7-16-10-21-19(26-16)25-15-6-8-18(17(20)9-15)24-11-14-4-5-14/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyCWUOVRCCHDNTMP-LBPRGKRZSA-N
MW392.91 g/mol
LogP4.92
Rot. Bonds8

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

N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide (PubChem CID 123623068) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
PubChem CID123623068
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC NameN-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C=Cc1cnc(Oc2ccc(OCC3CC3)c(Cl)c2)s1
InChIInChI=1S/C19H21ClN2O3S/c1-12(22-13(2)23)3-7-16-10-21-19(26-16)25-15-6-8-18(17(20)9-15)24-11-14-4-5-14/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyCWUOVRCCHDNTMP-LBPRGKRZSA-N
XLogP4.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide (CID 123623068) is N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)C=Cc1cnc(Oc2ccc(OCC3CC3)c(Cl)c2)s1.
What is the InChIKey of N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The InChIKey is CWUOVRCCHDNTMP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-12(22-13(2)23)3-7-16-10-21-19(26-16)25-15-6-8-18(17(20)9-15)24-11-14-4-5-14/h3,6-10,12,14H,4-5,11H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide has a molecular weight of 392.91 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[2-[3-chloro-4-(cyclopropylmethoxy)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 123623068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).