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

C19H22ClN3O2S — CID 118344338

IUPACN-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1
InChIInChI=1S/C19H22ClN3O2S/c1-12(23-13(2)24)3-7-16-11-22-19(26-16)25-15-6-8-18(17(20)9-15)21-10-14-4-5-14/h3,6-9,11-12,14,21H,4-5,10H2,1-2H3,(H,23,24)/b7-3+/t12-/m0/s1
InChIKeyMPQIXHFABDVNFO-QBODLPLBSA-N
MW391.92 g/mol
LogP4.95
Rot. Bonds8

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

N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide (PubChem CID 118344338) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
PubChem CID118344338
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1
InChIInChI=1S/C19H22ClN3O2S/c1-12(23-13(2)24)3-7-16-11-22-19(26-16)25-15-6-8-18(17(20)9-15)21-10-14-4-5-14/h3,6-9,11-12,14,21H,4-5,10H2,1-2H3,(H,23,24)/b7-3+/t12-/m0/s1
InChIKeyMPQIXHFABDVNFO-QBODLPLBSA-N
XLogP4.95
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The IUPAC name of N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide (CID 118344338) is N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide is CC(=O)N[C@@H](C)/C=C/c1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1.
What is the InChIKey of N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
The InChIKey is MPQIXHFABDVNFO-QBODLPLBSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-12(23-13(2)24)3-7-16-11-22-19(26-16)25-15-6-8-18(17(20)9-15)21-10-14-4-5-14/h3,6-9,11-12,14,21H,4-5,10H2,1-2H3,(H,23,24)/b7-3+/t12-/m0/s1.
What are the key properties of N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide?
N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide has a molecular weight of 391.92 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-4-[2-[3-chloro-4-(cyclopropylmethylamino)phenoxy]-1,3-thiazol-5-yl]but-3-en-2-yl]acetamide is sourced from PubChem (CID 118344338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).