3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C22H24ClN3O3S2 — CID 143092333

IUPAC3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)NSc1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)c(Cl)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-13(2)26-31-18-5-6-20(19(23)12-18)29-17-10-15(9-16(11-17)28-14(3)4)21(27)25-22-24-7-8-30-22/h5-14,26H,1-4H3,(H,24,25,27)
InChIKeyHKUNMVZPZXGVFR-UHFFFAOYSA-N
MW478.04 g/mol
LogP6.63
Rot. Bonds9

About 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 143092333) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID143092333
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)NSc1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)c(Cl)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-13(2)26-31-18-5-6-20(19(23)12-18)29-17-10-15(9-16(11-17)28-14(3)4)21(27)25-22-24-7-8-30-22/h5-14,26H,1-4H3,(H,24,25,27)
InChIKeyHKUNMVZPZXGVFR-UHFFFAOYSA-N
XLogP6.63
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
[2-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]pyrimidin-5-yl]phosphonic acid
CID 58528871
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
methyl N-[[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methyl]carbamate
CID 23093077
3-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11190565
[3-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
propan-2-yl (2S)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-[4-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]phosphoryl]amino]propanoate
CID 58528848
3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935390
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
3-[4-[bis[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 58528874
3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935414
[5-[[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]methyl]furan-2-yl]phosphonic acid
CID 58528876

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 143092333) is 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is CC(C)NSc1ccc(Oc2cc(OC(C)C)cc(C(=O)Nc3nccs3)c2)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is HKUNMVZPZXGVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-13(2)26-31-18-5-6-20(19(23)12-18)29-17-10-15(9-16(11-17)28-14(3)4)21(27)25-22-24-7-8-30-22/h5-14,26H,1-4H3,(H,24,25,27).
What are the key properties of 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 478.04 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(propan-2-ylamino)sulfanylphenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 143092333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).