(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

C20H31N5OS — CID 137342553

IUPAC(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(Cc2scnc2C)C3)c1C
InChIInChI=1S/C20H31N5OS/c1-4-5-25-16(3)18(6-22-25)9-24-8-17-7-23(10-19(24)13-26-12-17)11-20-15(2)21-14-27-20/h6,14,17,19H,4-5,7-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyIQIYQRYGLXTLGP-HKUYNNGSSA-N
MW389.57 g/mol
LogP2.70
Rot. Bonds6

About (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137342553) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137342553
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESCCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(Cc2scnc2C)C3)c1C
InChIInChI=1S/C20H31N5OS/c1-4-5-25-16(3)18(6-22-25)9-24-8-17-7-23(10-19(24)13-26-12-17)11-20-15(2)21-14-27-20/h6,14,17,19H,4-5,7-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyIQIYQRYGLXTLGP-HKUYNNGSSA-N
XLogP2.70
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane with MolForge

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Related Compounds

formic acid;2-[(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 154918227
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135117333
(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137345690
(4S,9aR)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134713615
(2,5-dimethylfuran-3-yl)-[(1S,5S)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 137342393
(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 133128366
(1S,2S,7S,10S)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,12-dioxa-8-azatricyclo[8.4.0.02,7]tetradecan-1-ol
CID 118783758
[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 135090278
(3R,4S)-4-hydroxy-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 165423805
(1R,5S)-6-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133136094
(1S,5S)-7-methyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135107059
(1S,5S)-7-[(3-chlorothiophen-2-yl)methyl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155914943

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137342553) is (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is CCCn1ncc(CN2C[C@H]3COC[C@@H]2CN(Cc2scnc2C)C3)c1C.
What is the InChIKey of (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is IQIYQRYGLXTLGP-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H31N5OS/c1-4-5-25-16(3)18(6-22-25)9-24-8-17-7-23(10-19(24)13-26-12-17)11-20-15(2)21-14-27-20/h6,14,17,19H,4-5,7-13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 389.57 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(5-methyl-1-propylpyrazol-4-yl)methyl]-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137342553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).