3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C18H19BrN4O2S2 — CID 87942087

IUPAC3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCc1nc(C)c(-c2nc(Nc3cc(C(N)=O)ccc3OC(C)C)sc2Br)s1
InChIInChI=1S/C18H19BrN4O2S2/c1-8(2)25-13-6-5-11(17(20)24)7-12(13)22-18-23-14(16(19)27-18)15-9(3)21-10(4)26-15/h5-8H,1-4H3,(H2,20,24)(H,22,23)
InChIKeyMNJZIARWDPREMR-UHFFFAOYSA-N
MW467.41 g/mol
LogP5.28
Rot. Bonds6

About 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 87942087) has the molecular formula C18H19BrN4O2S2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID87942087
Molecular FormulaC18H19BrN4O2S2
Molecular Weight467.41 g/mol
Exact Mass466.01
IUPAC Name3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCc1nc(C)c(-c2nc(Nc3cc(C(N)=O)ccc3OC(C)C)sc2Br)s1
InChIInChI=1S/C18H19BrN4O2S2/c1-8(2)25-13-6-5-11(17(20)24)7-12(13)22-18-23-14(16(19)27-18)15-9(3)21-10(4)26-15/h5-8H,1-4H3,(H2,20,24)(H,22,23)
InChIKeyMNJZIARWDPREMR-UHFFFAOYSA-N
XLogP5.28
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 87942087) is 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is Cc1nc(C)c(-c2nc(Nc3cc(C(N)=O)ccc3OC(C)C)sc2Br)s1.
What is the InChIKey of 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is MNJZIARWDPREMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O2S2/c1-8(2)25-13-6-5-11(17(20)24)7-12(13)22-18-23-14(16(19)27-18)15-9(3)21-10(4)26-15/h5-8H,1-4H3,(H2,20,24)(H,22,23).
What are the key properties of 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 467.41 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87942087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).