N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide

C25H29N5O3S — CID 143336088

IUPACN-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
SMILESC/N=C/c1c(NC(=O)CC(C)c2ccccc2OC)sc2c1CCN(C(=O)Cn1ccnc1)C2
InChIInChI=1S/C25H29N5O3S/c1-17(18-6-4-5-7-21(18)33-3)12-23(31)28-25-20(13-26-2)19-8-10-30(14-22(19)34-25)24(32)15-29-11-9-27-16-29/h4-7,9,11,13,16-17H,8,10,12,14-15H2,1-3H3,(H,28,31)/b26-13+
InChIKeyYYPNVMMBRBPYNS-LGJNPRDNSA-N
MW479.61 g/mol
LogP3.72
Rot. Bonds8

About N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide

N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide (PubChem CID 143336088) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
PubChem CID143336088
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide
SMILESC/N=C/c1c(NC(=O)CC(C)c2ccccc2OC)sc2c1CCN(C(=O)Cn1ccnc1)C2
InChIInChI=1S/C25H29N5O3S/c1-17(18-6-4-5-7-21(18)33-3)12-23(31)28-25-20(13-26-2)19-8-10-30(14-22(19)34-25)24(32)15-29-11-9-27-16-29/h4-7,9,11,13,16-17H,8,10,12,14-15H2,1-3H3,(H,28,31)/b26-13+
InChIKeyYYPNVMMBRBPYNS-LGJNPRDNSA-N
XLogP3.72
TPSA88.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide?
The IUPAC name of N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide (CID 143336088) is N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide.
What is the SMILES notation for N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide?
The canonical SMILES for N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide is C/N=C/c1c(NC(=O)CC(C)c2ccccc2OC)sc2c1CCN(C(=O)Cn1ccnc1)C2.
What is the InChIKey of N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide?
The InChIKey is YYPNVMMBRBPYNS-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-17(18-6-4-5-7-21(18)33-3)12-23(31)28-25-20(13-26-2)19-8-10-30(14-22(19)34-25)24(32)15-29-11-9-27-16-29/h4-7,9,11,13,16-17H,8,10,12,14-15H2,1-3H3,(H,28,31)/b26-13+.
What are the key properties of N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide?
N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide has a molecular weight of 479.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-imidazol-1-ylacetyl)-3-(methyliminomethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 143336088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).