N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide

C19H22ClN5O2S — CID 141350276

IUPACN-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(C)C)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C19H22ClN5O2S/c1-10(2)22-15-6-5-13(7-14(15)20)27-19-21-9-18(28-19)17-8-16(24-25-17)11(3)23-12(4)26/h5-11,22H,1-4H3,(H,23,26)(H,24,25)
InChIKeyJIUCMFXRWXKWGV-UHFFFAOYSA-N
MW419.94 g/mol
LogP5.00
Rot. Bonds7

About N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide

N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide (PubChem CID 141350276) has the molecular formula C19H22ClN5O2S and a molecular weight of 419.94 g/mol. Its IUPAC name is N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
PubChem CID141350276
Molecular FormulaC19H22ClN5O2S
Molecular Weight419.94 g/mol
Exact Mass419.12
IUPAC NameN-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(C)C)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C19H22ClN5O2S/c1-10(2)22-15-6-5-13(7-14(15)20)27-19-21-9-18(28-19)17-8-16(24-25-17)11(3)23-12(4)26/h5-11,22H,1-4H3,(H,23,26)(H,24,25)
InChIKeyJIUCMFXRWXKWGV-UHFFFAOYSA-N
XLogP5.00
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.94
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The IUPAC name of N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide (CID 141350276) is N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide is CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(C)C)c(Cl)c3)s2)n[nH]1.
What is the InChIKey of N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
The InChIKey is JIUCMFXRWXKWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S/c1-10(2)22-15-6-5-13(7-14(15)20)27-19-21-9-18(28-19)17-8-16(24-25-17)11(3)23-12(4)26/h5-11,22H,1-4H3,(H,23,26)(H,24,25).
What are the key properties of N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide?
N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide has a molecular weight of 419.94 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[3-chloro-4-(propan-2-ylamino)phenoxy]-1,3-thiazol-5-yl]-1H-pyrazol-5-yl]ethyl]acetamide is sourced from PubChem (CID 141350276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).