2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

C18H18N4O2S — CID 72719966

IUPAC2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESCn1cc(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-22-10-11(12-5-2-3-7-14(12)22)9-15(23)21-18-20-13-6-4-8-19-17(24)16(13)25-18/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyDNPHYBQPODPLAC-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.49
Rot. Bonds3

About 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide

2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (PubChem CID 72719966) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
PubChem CID72719966
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
SMILESCn1cc(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c2ccccc21
InChIInChI=1S/C18H18N4O2S/c1-22-10-11(12-5-2-3-7-14(12)22)9-15(23)21-18-20-13-6-4-8-19-17(24)16(13)25-18/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,24)(H,20,21,23)
InChIKeyDNPHYBQPODPLAC-UHFFFAOYSA-N
XLogP2.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The IUPAC name of 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide (CID 72719966) is 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide.
What is the SMILES notation for 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The canonical SMILES for 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is Cn1cc(CC(=O)Nc2nc3c(s2)C(=O)NCCC3)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
The InChIKey is DNPHYBQPODPLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22-10-11(12-5-2-3-7-14(12)22)9-15(23)21-18-20-13-6-4-8-19-17(24)16(13)25-18/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,19,24)(H,20,21,23).
What are the key properties of 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide?
2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide has a molecular weight of 354.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide is sourced from PubChem (CID 72719966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).