N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide

C22H25N5O3 — CID 134025697

IUPACN-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H25N5O3/c1-15-8-9-16(14-17(15)24-22(29)18-6-5-13-30-18)21(28)23-11-10-20-26-25-19-7-3-2-4-12-27(19)20/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeySEGZJSQRDLRZMM-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.13
Rot. Bonds6

About N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide

N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide (PubChem CID 134025697) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
PubChem CID134025697
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide
SMILESCc1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1NC(=O)c1ccco1
InChIInChI=1S/C22H25N5O3/c1-15-8-9-16(14-17(15)24-22(29)18-6-5-13-30-18)21(28)23-11-10-20-26-25-19-7-3-2-4-12-27(19)20/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,28)(H,24,29)
InChIKeySEGZJSQRDLRZMM-UHFFFAOYSA-N
XLogP3.13
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[2-methyl-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]furan-2-carboxamide
CID 18157076
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[5-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]carbamoyl]-2-methylphenyl]furan-2-carboxamide
CID 41130825
3-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 47017151
N-[2-methyl-5-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 6459657
N-[2-[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 29215864
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-[2-methyl-5-(4-morpholin-4-ylbutylcarbamoyl)phenyl]furan-2-carboxamide
CID 55742434
N-[2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
CID 17461631
N-[2-methyl-5-(nonylcarbamoyl)phenyl]furan-2-carboxamide
CID 55555001
N-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-methylfuran-3-carboxamide
CID 71896191
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide (CID 134025697) is N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide is Cc1ccc(C(=O)NCCc2nnc3n2CCCCC3)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is SEGZJSQRDLRZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-15-8-9-16(14-17(15)24-22(29)18-6-5-13-30-18)21(28)23-11-10-20-26-25-19-7-3-2-4-12-27(19)20/h5-6,8-9,13-14H,2-4,7,10-12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide?
N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 134025697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).