N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

About N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide

N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (PubChem CID 112815138) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name	N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
PubChem CID	112815138
Molecular Formula	C22H22N6O2S2
Molecular Weight	466.59 g/mol
Exact Mass	466.12
IUPAC Name	N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide
SMILES	O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1cccnc1-n1ccnc1
InChI	InChI=1S/C22H22N6O2S2/c29-18(25-11-14-3-2-7-24-20(14)28-9-8-23-13-28)6-10-31-12-17-26-21(30)19-15-4-1-5-16(15)32-22(19)27-17/h2-3,7-9,13H,1,4-6,10-12H2,(H,25,29)(H,26,27,30)
InChIKey	TYNGQIDAOQNQAI-UHFFFAOYSA-N
XLogP	2.99
TPSA	105.56 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The IUPAC name of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide (CID 112815138) is N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide.

What is the SMILES notation for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The canonical SMILES for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1cccnc1-n1ccnc1.

What is the InChIKey of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

The InChIKey is TYNGQIDAOQNQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c29-18(25-11-14-3-2-7-24-20(14)28-9-8-23-13-28)6-10-31-12-17-26-21(30)19-15-4-1-5-16(15)32-22(19)27-17/h2-3,7-9,13H,1,4-6,10-12H2,(H,25,29)(H,26,27,30).

What are the key properties of N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide?

N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide has a molecular weight of 466.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 112815138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).