(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C17H18N4O3S — CID 155497530

IUPAC(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n[nH]2)s1
InChIInChI=1S/C17H18N4O3S/c1-10-2-3-13(25-10)11-8-12(19-18-11)16(23)20-5-4-17-14(20)9-15(22)21(17)6-7-24-17/h2-3,8,14H,4-7,9H2,1H3,(H,18,19)/t14-,17+/m1/s1
InChIKeyWSYHTLCSIGKPTN-PBHICJAKSA-N
MW358.42 g/mol
LogP1.62
Rot. Bonds2

About (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155497530) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155497530
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCc1ccc(-c2cc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n[nH]2)s1
InChIInChI=1S/C17H18N4O3S/c1-10-2-3-13(25-10)11-8-12(19-18-11)16(23)20-5-4-17-14(20)9-15(22)21(17)6-7-24-17/h2-3,8,14H,4-7,9H2,1H3,(H,18,19)/t14-,17+/m1/s1
InChIKeyWSYHTLCSIGKPTN-PBHICJAKSA-N
XLogP1.62
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155497530) is (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is Cc1ccc(-c2cc(C(=O)N3CC[C@@]45OCCN4C(=O)C[C@@H]35)n[nH]2)s1.
What is the InChIKey of (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is WSYHTLCSIGKPTN-PBHICJAKSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-10-2-3-13(25-10)11-8-12(19-18-11)16(23)20-5-4-17-14(20)9-15(22)21(17)6-7-24-17/h2-3,8,14H,4-7,9H2,1H3,(H,18,19)/t14-,17+/m1/s1.
What are the key properties of (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 358.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155497530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).