(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C19H19ClN4OS — CID 166299369

IUPAC(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C19H19ClN4OS/c20-10-4-5-14-12(8-10)13-9-24(7-6-15(13)22-14)18(25)11-2-1-3-16-17(11)23-19(21)26-16/h4-5,8,11,22H,1-3,6-7,9H2,(H2,21,23)
InChIKeyMZSNQRGBGWMTSO-UHFFFAOYSA-N
MW386.91 g/mol
LogP3.86
Rot. Bonds1

About (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 166299369) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID166299369
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESNc1nc2c(s1)CCCC2C(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIInChI=1S/C19H19ClN4OS/c20-10-4-5-14-12(8-10)13-9-24(7-6-15(13)22-14)18(25)11-2-1-3-16-17(11)23-19(21)26-16/h4-5,8,11,22H,1-3,6-7,9H2,(H2,21,23)
InChIKeyMZSNQRGBGWMTSO-UHFFFAOYSA-N
XLogP3.86
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 166299369) is (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is Nc1nc2c(s1)CCCC2C(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1.
What is the InChIKey of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is MZSNQRGBGWMTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c20-10-4-5-14-12(8-10)13-9-24(7-6-15(13)22-14)18(25)11-2-1-3-16-17(11)23-19(21)26-16/h4-5,8,11,22H,1-3,6-7,9H2,(H2,21,23).
What are the key properties of (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 386.91 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 166299369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).