N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C20H17N5O3S — CID 18686854

IUPACN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H17N5O3S/c26-25(27)13-5-3-4-12(10-13)11-21-19-17-14-6-1-2-7-16(14)29-20(17)24-18(23-19)15-8-9-22-28-15/h3-5,8-10H,1-2,6-7,11H2,(H,21,23,24)
InChIKeyCBXHGNDJQYVUPM-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.75
Rot. Bonds5

About N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18686854) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18686854
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC NameN-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C20H17N5O3S/c26-25(27)13-5-3-4-12(10-13)11-21-19-17-14-6-1-2-7-16(14)29-20(17)24-18(23-19)15-8-9-22-28-15/h3-5,8-10H,1-2,6-7,11H2,(H,21,23,24)
InChIKeyCBXHGNDJQYVUPM-UHFFFAOYSA-N
XLogP4.75
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18686854) is N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(CNc2nc(-c3ccno3)nc3sc4c(c23)CCCC4)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CBXHGNDJQYVUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-25(27)13-5-3-4-12(10-13)11-21-19-17-14-6-1-2-7-16(14)29-20(17)24-18(23-19)15-8-9-22-28-15/h3-5,8-10H,1-2,6-7,11H2,(H,21,23,24).
What are the key properties of N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-2-(1,2-oxazol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18686854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).