(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C19H26N4O2S — CID 135105974

IUPAC(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCc1ccsc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CCCn1cccn1)C2
InChIInChI=1S/C19H26N4O2S/c1-15-4-9-26-18(15)19(24)22-11-16-10-21(17(12-22)14-25-13-16)6-3-8-23-7-2-5-20-23/h2,4-5,7,9,16-17H,3,6,8,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyVHBNXIVFOJFISY-SJORKVTESA-N
MW374.51 g/mol
LogP2.12
Rot. Bonds5

About (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 135105974) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID135105974
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCc1ccsc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CCCn1cccn1)C2
InChIInChI=1S/C19H26N4O2S/c1-15-4-9-26-18(15)19(24)22-11-16-10-21(17(12-22)14-25-13-16)6-3-8-23-7-2-5-20-23/h2,4-5,7,9,16-17H,3,6,8,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyVHBNXIVFOJFISY-SJORKVTESA-N
XLogP2.12
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 135105974) is (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is Cc1ccsc1C(=O)N1C[C@@H]2COC[C@H](C1)N(CCCn1cccn1)C2.
What is the InChIKey of (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is VHBNXIVFOJFISY-SJORKVTESA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-15-4-9-26-18(15)19(24)22-11-16-10-21(17(12-22)14-25-13-16)6-3-8-23-7-2-5-20-23/h2,4-5,7,9,16-17H,3,6,8,10-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
(3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 374.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[(1S,5R)-9-(3-pyrazol-1-ylpropyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 135105974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).