3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide

C18H18N6O2S — CID 87944018

IUPAC3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1
InChIInChI=1S/C18H18N6O2S/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23)
InChIKeyRDQQCETTXUIYOQ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.38
Rot. Bonds5

About 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide

3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide (PubChem CID 87944018) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide
PubChem CID87944018
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1
InChIInChI=1S/C18H18N6O2S/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23)
InChIKeyRDQQCETTXUIYOQ-UHFFFAOYSA-N
XLogP3.38
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide (CID 87944018) is 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc2c(ccc3[nH]c(N)nc32)s1.
What is the InChIKey of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide?
The InChIKey is RDQQCETTXUIYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-8(2)26-12-5-3-9(16(19)25)7-11(12)22-18-24-15-13(27-18)6-4-10-14(15)23-17(20)21-10/h3-8H,1-2H3,(H2,19,25)(H,22,24)(H3,20,21,23).
What are the key properties of 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide?
3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide has a molecular weight of 382.45 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-6H-imidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).