2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide

C18H18Cl2N4OS — CID 22396785

IUPAC2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)s1
InChIInChI=1S/C18H18Cl2N4OS/c1-10-8-22-18(26-10)23-15(25)9-24-13-5-7-21-6-4-11(13)16-14(24)3-2-12(19)17(16)20/h2-3,8,21H,4-7,9H2,1H3,(H,22,23,25)
InChIKeyUOMCKVYOKOPWAM-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.04
Rot. Bonds3

About 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide

2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 22396785) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID22396785
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC Name2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)s1
InChIInChI=1S/C18H18Cl2N4OS/c1-10-8-22-18(26-10)23-15(25)9-24-13-5-7-21-6-4-11(13)16-14(24)3-2-12(19)17(16)20/h2-3,8,21H,4-7,9H2,1H3,(H,22,23,25)
InChIKeyUOMCKVYOKOPWAM-UHFFFAOYSA-N
XLogP4.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide (CID 22396785) is 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide is Cc1cnc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCNCC3)s1.
What is the InChIKey of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is UOMCKVYOKOPWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c1-10-8-22-18(26-10)23-15(25)9-24-13-5-7-21-6-4-11(13)16-14(24)3-2-12(19)17(16)20/h2-3,8,21H,4-7,9H2,1H3,(H,22,23,25).
What are the key properties of 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide?
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 409.34 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 22396785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).