4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one

C18H18N4OS — CID 19985707

IUPAC4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one
SMILESNc1nc2c(s1)CCN(CC#Cc1cccc3c1CC(=O)N3)CC2
InChIInChI=1S/C18H18N4OS/c19-18-21-15-6-9-22(10-7-16(15)24-18)8-2-4-12-3-1-5-14-13(12)11-17(23)20-14/h1,3,5H,6-11H2,(H2,19,21)(H,20,23)
InChIKeyABJGIOJRQORWRZ-UHFFFAOYSA-N
MW338.44 g/mol
LogP1.67
Rot. Bonds1

About 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one

4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one (PubChem CID 19985707) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one
PubChem CID19985707
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one
SMILESNc1nc2c(s1)CCN(CC#Cc1cccc3c1CC(=O)N3)CC2
InChIInChI=1S/C18H18N4OS/c19-18-21-15-6-9-22(10-7-16(15)24-18)8-2-4-12-3-1-5-14-13(12)11-17(23)20-14/h1,3,5H,6-11H2,(H2,19,21)(H,20,23)
InChIKeyABJGIOJRQORWRZ-UHFFFAOYSA-N
XLogP1.67
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one (CID 19985707) is 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one is Nc1nc2c(s1)CCN(CC#Cc1cccc3c1CC(=O)N3)CC2.
What is the InChIKey of 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one?
The InChIKey is ABJGIOJRQORWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-18-21-15-6-9-22(10-7-16(15)24-18)8-2-4-12-3-1-5-14-13(12)11-17(23)20-14/h1,3,5H,6-11H2,(H2,19,21)(H,20,23).
What are the key properties of 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one?
4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one has a molecular weight of 338.44 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)prop-1-ynyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 19985707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).