N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

C21H24N4O3S — CID 71831330

IUPACN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCC(C)(C)c1csc(NC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)n1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)16-12-29-20(22-16)23-17(26)11-25-14-8-5-4-7-13(14)18(27)24-10-6-9-15(24)19(25)28/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,22,23,26)
InChIKeyIGGBGSLMFVVKAF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.03
Rot. Bonds3

About N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide

N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 71831330) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
PubChem CID71831330
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide
SMILESCC(C)(C)c1csc(NC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)n1
InChIInChI=1S/C21H24N4O3S/c1-21(2,3)16-12-29-20(22-16)23-17(26)11-25-14-8-5-4-7-13(14)18(27)24-10-6-9-15(24)19(25)28/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,22,23,26)
InChIKeyIGGBGSLMFVVKAF-UHFFFAOYSA-N
XLogP3.03
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide (CID 71831330) is N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is CC(C)(C)c1csc(NC(=O)CN2C(=O)C3CCCN3C(=O)c3ccccc32)n1.
What is the InChIKey of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is IGGBGSLMFVVKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-21(2,3)16-12-29-20(22-16)23-17(26)11-25-14-8-5-4-7-13(14)18(27)24-10-6-9-15(24)19(25)28/h4-5,7-8,12,15H,6,9-11H2,1-3H3,(H,22,23,26).
What are the key properties of N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide?
N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 412.52 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-1,3-thiazol-2-yl)-2-(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 71831330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).