4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one

C21H26N4O3S — CID 71045928

IUPAC4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
SMILESCc1ccccc1Oc1ccc(Nc2s[nH]c(=O)c2C(N)NC(C)CO)cc1C
InChIInChI=1S/C21H26N4O3S/c1-12-6-4-5-7-16(12)28-17-9-8-15(10-13(17)2)24-21-18(20(27)25-29-21)19(22)23-14(3)11-26/h4-10,14,19,23-24,26H,11,22H2,1-3H3,(H,25,27)
InChIKeyZHJCQLTYHHMVRC-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.52
Rot. Bonds8

About 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one

4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one (PubChem CID 71045928) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one.

Molecular Properties

Compound Name4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
PubChem CID71045928
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one
SMILESCc1ccccc1Oc1ccc(Nc2s[nH]c(=O)c2C(N)NC(C)CO)cc1C
InChIInChI=1S/C21H26N4O3S/c1-12-6-4-5-7-16(12)28-17-9-8-15(10-13(17)2)24-21-18(20(27)25-29-21)19(22)23-14(3)11-26/h4-10,14,19,23-24,26H,11,22H2,1-3H3,(H,25,27)
InChIKeyZHJCQLTYHHMVRC-UHFFFAOYSA-N
XLogP3.52
TPSA112.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one?
The IUPAC name of 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one (CID 71045928) is 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one.
What is the SMILES notation for 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one?
The canonical SMILES for 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one is Cc1ccccc1Oc1ccc(Nc2s[nH]c(=O)c2C(N)NC(C)CO)cc1C.
What is the InChIKey of 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one?
The InChIKey is ZHJCQLTYHHMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-12-6-4-5-7-16(12)28-17-9-8-15(10-13(17)2)24-21-18(20(27)25-29-21)19(22)23-14(3)11-26/h4-10,14,19,23-24,26H,11,22H2,1-3H3,(H,25,27).
What are the key properties of 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one?
4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one has a molecular weight of 414.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(1-hydroxypropan-2-ylamino)methyl]-5-[3-methyl-4-(2-methylphenoxy)anilino]-1,2-thiazol-3-one is sourced from PubChem (CID 71045928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).