ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

C25H29N7O3S — CID 160531217

IUPACethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCS(=O)CC4)nc3)cc2[nH]1
InChIInChI=1S/C24H25N7O3S.CH4/c1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-35(33)11-9-31;/h3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);1H4
InChIKeyQVOIKKOGGPRPCX-UHFFFAOYSA-N
MW507.62 g/mol
LogP3.85
Rot. Bonds6

About ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane

ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (PubChem CID 160531217) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.

Molecular Properties

Compound Nameethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
PubChem CID160531217
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Nameethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
SMILESC.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCS(=O)CC4)nc3)cc2[nH]1
InChIInChI=1S/C24H25N7O3S.CH4/c1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-35(33)11-9-31;/h3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);1H4
InChIKeyQVOIKKOGGPRPCX-UHFFFAOYSA-N
XLogP3.85
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The IUPAC name of ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane (CID 160531217) is ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane.
What is the SMILES notation for ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The canonical SMILES for ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is C.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCS(=O)CC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
The InChIKey is QVOIKKOGGPRPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.CH4/c1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-35(33)11-9-31;/h3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);1H4.
What are the key properties of ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane?
ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane has a molecular weight of 507.62 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane is sourced from PubChem (CID 160531217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).