N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

C18H24N6OS — CID 166834384

IUPACN-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCNCc1c(C(=O)NCC2=C(C)CC=CC(N)=N2)n(C)c2nc(C)sc12
InChIInChI=1S/C18H24N6OS/c1-10-6-5-7-14(19)23-13(10)9-21-18(25)15-12(8-20-3)16-17(24(15)4)22-11(2)26-16/h5,7,20H,6,8-9H2,1-4H3,(H2,19,23)(H,21,25)
InChIKeyDNYDJPDKKNSQNZ-UHFFFAOYSA-N
MW372.50 g/mol
LogP1.98
Rot. Bonds5

About N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (PubChem CID 166834384) has the molecular formula C18H24N6OS and a molecular weight of 372.50 g/mol. Its IUPAC name is N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
PubChem CID166834384
Molecular FormulaC18H24N6OS
Molecular Weight372.50 g/mol
Exact Mass372.17
IUPAC NameN-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
SMILESCNCc1c(C(=O)NCC2=C(C)CC=CC(N)=N2)n(C)c2nc(C)sc12
InChIInChI=1S/C18H24N6OS/c1-10-6-5-7-14(19)23-13(10)9-21-18(25)15-12(8-20-3)16-17(24(15)4)22-11(2)26-16/h5,7,20H,6,8-9H2,1-4H3,(H2,19,23)(H,21,25)
InChIKeyDNYDJPDKKNSQNZ-UHFFFAOYSA-N
XLogP1.98
TPSA97.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide (CID 166834384) is N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is CNCc1c(C(=O)NCC2=C(C)CC=CC(N)=N2)n(C)c2nc(C)sc12.
What is the InChIKey of N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
The InChIKey is DNYDJPDKKNSQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6OS/c1-10-6-5-7-14(19)23-13(10)9-21-18(25)15-12(8-20-3)16-17(24(15)4)22-11(2)26-16/h5,7,20H,6,8-9H2,1-4H3,(H2,19,23)(H,21,25).
What are the key properties of N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide?
N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide has a molecular weight of 372.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-amino-3-methyl-4H-azepin-2-yl)methyl]-2,4-dimethyl-6-(methylaminomethyl)pyrrolo[2,3-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 166834384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).