(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone

C16H29N3O4S — CID 155569609

IUPAC(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@H](C1)O2
InChIInChI=1S/C16H29N3O4S/c1-12(2)11-24(21,22)19-9-13-8-14(15(10-19)23-13)16(20)18-6-4-17(3)5-7-18/h12-15H,4-11H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyWJABGCVEGQSUKX-KKUMJFAQSA-N
MW359.49 g/mol
LogP-0.16
Rot. Bonds4

About (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone

(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 155569609) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID155569609
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@H](C1)O2
InChIInChI=1S/C16H29N3O4S/c1-12(2)11-24(21,22)19-9-13-8-14(15(10-19)23-13)16(20)18-6-4-17(3)5-7-18/h12-15H,4-11H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyWJABGCVEGQSUKX-KKUMJFAQSA-N
XLogP-0.16
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone (CID 155569609) is (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone is CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCN(C)CC3)[C@H](C1)O2.
What is the InChIKey of (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is WJABGCVEGQSUKX-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-12(2)11-24(21,22)19-9-13-8-14(15(10-19)23-13)16(20)18-6-4-17(3)5-7-18/h12-15H,4-11H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone?
(4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 359.49 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[(1S,5R,6S)-3-(2-methylpropylsulfonyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 155569609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).