[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide

C21H23N8O3S- — CID 140511734

IUPAC[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)CC(CN=[N-])NC4=O)n1
InChIInChI=1S/C21H23N8O3S/c1-29(2)6-5-23-19(31)16-10-33-21(27-16)28-18(30)11-3-4-15-13(7-11)14-8-12(9-24-22)25-20(32)17(14)26-15/h3-4,7,10,12,26H,5-6,8-9H2,1-2H3,(H,23,31)(H,25,32)(H,27,28,30)/q-1
InChIKeyQIRCDNMPPJYPBW-UHFFFAOYSA-N
MW467.54 g/mol
LogP1.84
Rot. Bonds8

About [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide

[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide (PubChem CID 140511734) has the molecular formula C21H23N8O3S- and a molecular weight of 467.54 g/mol. Its IUPAC name is [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide.

Molecular Properties

Compound Name[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide
PubChem CID140511734
Molecular FormulaC21H23N8O3S-
Molecular Weight467.54 g/mol
Exact Mass467.16
IUPAC Name[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide
SMILESCN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)CC(CN=[N-])NC4=O)n1
InChIInChI=1S/C21H23N8O3S/c1-29(2)6-5-23-19(31)16-10-33-21(27-16)28-18(30)11-3-4-15-13(7-11)14-8-12(9-24-22)25-20(32)17(14)26-15/h3-4,7,10,12,26H,5-6,8-9H2,1-2H3,(H,23,31)(H,25,32)(H,27,28,30)/q-1
InChIKeyQIRCDNMPPJYPBW-UHFFFAOYSA-N
XLogP1.84
TPSA153.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide?
The IUPAC name of [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide (CID 140511734) is [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide.
What is the SMILES notation for [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide?
The canonical SMILES for [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide is CN(C)CCNC(=O)c1csc(NC(=O)c2ccc3[nH]c4c(c3c2)CC(CN=[N-])NC4=O)n1.
What is the InChIKey of [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide?
The InChIKey is QIRCDNMPPJYPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N8O3S/c1-29(2)6-5-23-19(31)16-10-33-21(27-16)28-18(30)11-3-4-15-13(7-11)14-8-12(9-24-22)25-20(32)17(14)26-15/h3-4,7,10,12,26H,5-6,8-9H2,1-2H3,(H,23,31)(H,25,32)(H,27,28,30)/q-1.
What are the key properties of [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide?
[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide has a molecular weight of 467.54 g/mol, XLogP of 1.84, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide is sourced from PubChem (CID 140511734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).