2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide

C17H20N6O2S — CID 167055305

IUPAC2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C2Cc3c([nH]c4ccccc34)C(C)N2)sn1N
InChIInChI=1S/C17H20N6O2S/c1-8-14-11(10-5-3-4-6-12(10)20-14)7-13(19-8)16(24)21-22-17(25)15-9(2)23(18)26-15/h3-6,8,13,19-20H,7,18H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyQDDIUNOIZGRNTK-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.09
Rot. Bonds2

About 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide

2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide (PubChem CID 167055305) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide.

Molecular Properties

Compound Name2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide
PubChem CID167055305
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)C2Cc3c([nH]c4ccccc34)C(C)N2)sn1N
InChIInChI=1S/C17H20N6O2S/c1-8-14-11(10-5-3-4-6-12(10)20-14)7-13(19-8)16(24)21-22-17(25)15-9(2)23(18)26-15/h3-6,8,13,19-20H,7,18H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyQDDIUNOIZGRNTK-UHFFFAOYSA-N
XLogP1.09
TPSA116.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbohydrazide
CID 156772304
(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15674747
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
ethyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate chloride
CID 21179161
1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067071
tert-butyl N-[(2S)-3-hydroxy-1-[2-[(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 53376350
(3R)-N-[(E)-cyclohexylmethylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 171346212
(1S,3S)-N-[(E)-(6-hydroxynaphthalen-2-yl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 167067067
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
(1S,3S)-N-[(2,4-dichlorophenyl)methylideneamino]-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 141400029
2-methoxy-4-methylphenol;methyl 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 143655623

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide?
The IUPAC name of 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide (CID 167055305) is 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide.
What is the SMILES notation for 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide?
The canonical SMILES for 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide is Cc1c(C(=O)NNC(=O)C2Cc3c([nH]c4ccccc34)C(C)N2)sn1N.
What is the InChIKey of 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide?
The InChIKey is QDDIUNOIZGRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-8-14-11(10-5-3-4-6-12(10)20-14)7-13(19-8)16(24)21-22-17(25)15-9(2)23(18)26-15/h3-6,8,13,19-20H,7,18H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide?
2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide has a molecular weight of 372.45 g/mol, XLogP of 1.09, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N'-(1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl)thiazete-4-carbohydrazide is sourced from PubChem (CID 167055305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).