3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

C24H27N3O5S2 — CID 88935391

IUPAC3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)Oc1cc(Oc2ccc(N(CC3CC3)S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C24H27N3O5S2/c1-16(2)31-21-12-18(23(28)26-24-25-10-11-33-24)13-22(14-21)32-20-8-6-19(7-9-20)27(34(3,29)30)15-17-4-5-17/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,26,28)
InChIKeyUCCUXOXOCDNEFI-UHFFFAOYSA-N
MW501.63 g/mol
LogP5.15
Rot. Bonds10

About 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide

3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 88935391) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID88935391
Molecular FormulaC24H27N3O5S2
Molecular Weight501.63 g/mol
Exact Mass501.14
IUPAC Name3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCC(C)Oc1cc(Oc2ccc(N(CC3CC3)S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIInChI=1S/C24H27N3O5S2/c1-16(2)31-21-12-18(23(28)26-24-25-10-11-33-24)13-22(14-21)32-20-8-6-19(7-9-20)27(34(3,29)30)15-17-4-5-17/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,26,28)
InChIKeyUCCUXOXOCDNEFI-UHFFFAOYSA-N
XLogP5.15
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[cyclopropylmethyl(2-methylpropanoyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935390
3-[4-[cyclopropylmethyl-[2-(dimethylamino)acetyl]amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 88935414
3-[4-(oxan-4-ylmethylcarbamoyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 11363946
3-[4-(1-hydroxypropyl)phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 10431822
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
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-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 45268965
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-[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenoxy]phenyl]methylphosphonic acid
CID 58529028
4-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 762358
3-[4-[4-(2-nitrosoethyl)piperazine-1-carbonyl]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide
CID 143092357

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide (CID 88935391) is 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is CC(C)Oc1cc(Oc2ccc(N(CC3CC3)S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1.
What is the InChIKey of 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is UCCUXOXOCDNEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-16(2)31-21-12-18(23(28)26-24-25-10-11-33-24)13-22(14-21)32-20-8-6-19(7-9-20)27(34(3,29)30)15-17-4-5-17/h6-14,16-17H,4-5,15H2,1-3H3,(H,25,26,28).
What are the key properties of 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide?
3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 501.63 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclopropylmethyl(methylsulfonyl)amino]phenoxy]-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 88935391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).