N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide

C27H29N5O3 — CID 42190478

IUPACN-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)c1
InChIInChI=1S/C27H29N5O3/c1-19(28-27(33)20-8-5-9-22(17-20)34-2)26-30-29-25-12-13-31(14-15-32(25)26)18-21-7-3-4-10-23(21)24-11-6-16-35-24/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyUBWHDZQOMBWJPM-IBGZPJMESA-N
MW471.56 g/mol
LogP4.10
Rot. Bonds7

About N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide

N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide (PubChem CID 42190478) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
PubChem CID42190478
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)c1
InChIInChI=1S/C27H29N5O3/c1-19(28-27(33)20-8-5-9-22(17-20)34-2)26-30-29-25-12-13-31(14-15-32(25)26)18-21-7-3-4-10-23(21)24-11-6-16-35-24/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyUBWHDZQOMBWJPM-IBGZPJMESA-N
XLogP4.10
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide with MolForge

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Related Compounds

2,5-difluoro-N-[1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45165829
N-[(1R)-1-[7-[(2,4-difluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29257388
3-methoxy-N-[1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45182601
3-methoxy-N-[1-[7-[[3-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45181454
N-[(1S)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 42324740
N-[(1R)-1-[7-[(4-ethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide
CID 29086269
3-methoxy-N-[1-[7-[(4-methoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45209008
N-[1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45207292
N-[(1R)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 42501897
N-[(1S)-1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 42501899
N-[1-[7-[(2,3-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45208455
N-[1-[7-[(2,4-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]furan-2-carboxamide
CID 45197334

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide?
The IUPAC name of N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide (CID 42190478) is N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CCN(Cc2ccccc2-c2ccco2)CC3)c1.
What is the InChIKey of N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide?
The InChIKey is UBWHDZQOMBWJPM-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19(28-27(33)20-8-5-9-22(17-20)34-2)26-30-29-25-12-13-31(14-15-32(25)26)18-21-7-3-4-10-23(21)24-11-6-16-35-24/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide?
N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide has a molecular weight of 471.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-[[2-(furan-2-yl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 42190478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).